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1. MATISSE, the VLTI mid-infrared imaging spectro-interferometer

Author

Lopez, B., Lagarde, S., Petrov, R. G., Jaffe, W., Antonelli, P., Allouche, F., Berio, P., Matter, A., Meilland, A., Millour, F., Robbe-Dubois, S., Henning, Th., Weigelt, G., Glindemann, A., Agocs, T., Bailet, Ch., Beckmann, U., Bettonvil, F., van Boekel, R., Bourget, P., Bresson, Y., Bristow, P., Cruzalèbes, P., Eldswijk, E., Caujolle, Y. Fanteï, Herrera, J. C. González, Graser, U., Guajardo, P., Heininger, M., Hofmann, K. -H., Kroes, G., Laun, W., Lehmitz, M., Leinert, C., Meisenheimer, K., Morel, S., Neumann, U., Paladini, C., Percheron, I., Riquelme, M., Schoeller, M., Stee, Ph., Venema, L., Woillez, J., Zins, G., Ábrahám, P., Abadie, S., Abuter, R., Accardo, M., Adler, T., Alonso, J., Augereau, J. -C., Böhm, A., Bazin, G., Beltran, J., Bensberg, A., Boland, W., Brast, R., Burtscher, L., Castillo, R., Chelli, A., Cid, C., Clausse, J. -M., Connot, C., Conzelmann, R. D., Danchi, W. -C., Delbo, M., Drevon, J., Dominik, C., van Duin, A., Ebert, M., Eisenhauer, F., Flament, S., Frahm, R., Rosas, V. Gámez, Gabasch, A., Gallenne, A., Garces, E., Girard, P., Glazenborg, A., Gonté, F. Y. J., Guitton, F., de Haan, M., Hanenburg, H., Haubois, X., Hocdé, V., Hogerheijde, M., ter Horst, R., Hron, J., Hummel, C. A., Hubin, N., Huerta, R., Idserda, J., Isbell, J. W., Ives, D., Jakob, G., Jaskó, A., Jochum, L., Klarmann, L., Klein, R., Kragt, J., Kuindersma, S., Kokoulina, E., Labadie, L., Lacour, S., Leftley, J., Poole, R. Le, Lizon, J. -L., Lopez, M., Mérand, A., Marcotto, A., Mauclert, N., Maurer, T., Mehrgan, L. H., Meisner, J., Meixner, K., Mellein, M., Menut, J. L., Mohr, L., Mosoni, L., Navarro, R., Nussbaum, E., Pallanca, L., Pantin, E., Pasquini, L., Duc, T. Phan, Pott, J. -U., Pozna, E., Richichi, A., Ridinger, A., Rigal, F., Rivinius, Th., Roelfsema, R., Rohloff, R. -R., Rousseau, S., Salabert, D., Schertl, D., Schuhler, N., Schuil, M., Shabun, K., Soulain, A., Stephan, C., Toledo, P., Tristram, K., Tromp, N., Vakili, F., Varga, J., Vinther, J., Waters, L. B. F. M., Wittkowski, M., Wolf, S., Wrhel, F., and Yoffe, G.

Subjects
Astrophysics - Instrumentation and Methods for Astrophysics
Abstract

Context:Optical interferometry is at a key development stage. ESO's VLTI has established a stable, robust infrastructure for long-baseline interferometry for general astronomical observers. The present second-generation instruments offer a wide wavelength coverage and improved performance. Their sensitivity and measurement accuracy lead to data and images of high reliability. Aims:We have developed MATISSE, the Multi AperTure mid-Infrared SpectroScopic Experiment, to access high resolution imaging in a wide spectral domain and explore topics such: stellar activity and mass loss; planet formation and evolution in the gas and dust disks around young stars; accretion processes around super massive black holes in AGN. Methods:The instrument is a spectro-interferometric imager covering three atmospheric bands (L,M,N) from 2.8 to 13.0 mu, combining four optical beams from the VLTI's telscopes. Its concept, related observing procedure, data reduction and calibration approach are the product of 30 years of instrumental research. The instrument utilizes a multi-axial beam combination that delivers spectrally dispersed fringes. The signal provides the following quantities at several spectral resolutions: photometric flux, coherent fluxes, visibilities, closure phases, wavelength differential visibilities and phases, and aperture-synthesis imaging. Results:We provide an overview of the physical principle of the instrument and its functionalities, the characteristics of the delivered signal, a description of the observing modes and of their performance limits. An ensemble of data and reconstructed images are illustrating the first acquired key observations. Conclusion:The instrument has been in operation at Cerro Paranal, ESO, Chile since 2018, and has been open for science use by the international community since April 2019. The first scientific results are being published now., Comment: 24 pages, 26 figures, submitted to Astronomy & Astrophysics

Published
2021
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2. Mid-infrared circumstellar emission of the long-period Cepheid l Carinae resolved with VLTI/MATISSE

Author

Hocdé, V., Nardetto, N., Matter, A., Lagadec, E., Mérand, A., Cruzalèbes, P., Meilland, A., Millour, F., Lopez, B., Berio, P., Weigelt, G., Petrov, R., Isbell, J. W., Jaffe, W., Kervella, P., Glindemann, A., Schöller, M., Allouche, F., Gallenne, A., de Souza, A. Domiciano, Niccolini, G., Kokoulina, E., Varga, J., Lagarde, S., Augereau, J. -C., van Boekel, R., Bristow, P., Henning, Th., Hofmann, K. -H., Zins, G., Danchi, W. -C., Delbo, M., Dominik, C., Rosas, V. Gámez, Klarmann, L., Hron, J., Hogerheijde, M. R., Meisenheimer, K., Pantin, E., Paladini, C., Robbe-Dubois, S., Schertl, D., Stee, P., Waters, R., Lehmitz, M., Bettonvil, F., Heininger, M., Woillez, J., Wolf, S., Yoffe, G., Szabados, L., Chiavassa, A., Borgniet, S., Breuval, L., Javanmardi, B., Ábrahám, P., Abadie, S., Abuter, R., Accardo, M., Adler, T., Agócs, T., Alonso, J., Antonelli, P., Böhm, A., Bailet, C., Bazin, G., Beckmann, U., Beltran, J., Boland, W., Bourget, P., Brast, R., Bresson, Y., Burtscher, L., Buter, R., Castillo, R., Chelli, A., Cid, C., Clausse, J. -M., Connot, C., Conzelmann, R. D., De Haan, M., Ebert, M., Elswijk, E., Fantei, Y., Frahm, R., Gabasch, A., Garces, E., Girard, P., Glazenborg, A., Gonté, F. Y. J., Herrera, J. C. González, Graser, U., Guajardo, P., Guitton, F., Hanenburg, H., Haubois, X., Hubin, N., Huerta, R., Idserda, J., Ives, D., Jakob, G., Jaskó, A., Jochum, L., Klein, R., Kragt, J., Kroes, G., Kuindersma, S., Labadie, L., Laun, W., Poole, R. Le, Leinert, C., Lizon, J. -L., Lopez, M., Marcotto, A., Mauclert, N., Maurer, T., Mehrgan, L. H., Meisner, J., Meixner, K., Mellein, M., Mohr, L., Morel, S., Mosoni, L., Navarro, R., Neumann, U., Nußbaum, E., Pallanca, L., Pasquini, L., Percheron, I., Duc, T. Phan, Pott, J. -U., Pozna, E., Ridinger, A., Rigal, F., Riquelme, M., Rivinius, Th., Roelfsema, R., Rohloff, R. -R., Rousseau, S., Schuhler, N., Schuil, M., Shabun, K., Soulain, A., Stephan, C., ter Horst, R., Tromp, N., Vakili, F., van Duin, A., Venema, L. B., Vinther, J., Wittkowski, M., and Wrhel, F.

Subjects
Astrophysics - Solar and Stellar Astrophysics, Astrophysics - Astrophysics of Galaxies
Abstract

The nature of circumstellar envelopes (CSE) around Cepheids is still a matter of debate. The physical origin of their infrared (IR) excess could be either a shell of ionized gas, or a dust envelope, or both. This study aims at constraining the geometry and the IR excess of the environment of the long-period Cepheid $\ell$ Car (P=35.5 days) at mid-IR wavelengths to understand its physical nature. We first use photometric observations in various bands and Spitzer Space Telescope spectroscopy to constrain the IR excess of $\ell$ Car. Then, we analyze the VLTI/MATISSE measurements at a specific phase of observation, in order to determine the flux contribution, the size and shape of the environment of the star in the L band. We finally test the hypothesis of a shell of ionized gas in order to model the IR excess. We report the first detection in the L band of a centro-symmetric extended emission around l Car, of about 1.7$R_\star$ in FWHM, producing an excess of about 7.0\% in this band. In the N band, there is no clear evidence for dust emission from VLTI/MATISSE correlated flux and Spitzer data. On the other side, the modeled shell of ionized gas implies a more compact CSE ($1.13\pm0.02\,R_\star$) and fainter (IR excess of 1\% in the L band). We provide new evidences for a compact CSE of $\ell$ Car and we demonstrate the capabilities of VLTI/MATISSE for determining common properties of CSEs. While the compact CSE of $\ell$ Car is probably of gaseous nature, the tested model of a shell of ionized gas is not able to simultaneously reproduce the IR excess and the interferometric observations. Further Galactic Cepheids observations with VLTI/MATISSE are necessary for determining the properties of CSEs, which may also depend on both the pulsation period and the evolutionary state of the stars., Comment: 13 pages, 8 figures, accepted in Astronomy and Astrophysics

Published
2021
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3. The asymmetric inner disk of the Herbig Ae star HD 163296 in the eyes of VLTI/MATISSE: evidence for a vortex?

Author

Varga, J., Hogerheijde, M., van Boekel, R., Klarmann, L., Petrov, R., Waters, L. B. F. M., Lagarde, S., Pantin, E., Berio, Ph., Weigelt, G., Robbe-Dubois, S., Lopez, B., Millour, F., Augereau, J. -C., Meheut, H., Meilland, A., Henning, Th., Jaffe, W., Bettonvil, F., Bristow, P., Hofmann, K. -H., Matter, A., Zins, G., Wolf, S., Allouche, F., Donnan, F., Schertl, D., Dominik, C., Heininger, M., Lehmitz, M., Cruzalèbes, P., Glindemann, A., Meisenheimer, K., Paladini, C., Schöller, M., Woillez, J., Venema, L., Kokoulina, E., Yoffe, G., Ábrahám, P., Abadie, S., Abuter, R., Accardo, M., Adler, T., Agócs, T., Antonelli, P., Böhm, A., Bailet, C., Bazin, G., Beckmann, U., Beltran, J., Boland, W., Bourget, P., Brast, R., Bresson, Y., Burtscher, L., Castillo, R., Chelli, A., Cid, C., Clausse, J. -M., Connot, C., Conzelmann, R. D., Danchi, W. -C., De Haan, M., Delbo, M., Ebert, M., Elswijk, E., Fantei, Y., Frahm, R., Rosas, V. Gámez, Gabasch, A., Gallenne, A., Garces, E., Girard, P., Gonté, F. Y. J., Herrera, J. C. González, Graser, U., Guajardo, P., Guitton, F., Haubois, X., Hron, J., Hubin, N., Huerta, R., Isbell, J. W., Ives, D., Jakob, G., Jaskó, A., Jochum, L., Klein, R., Kragt, J., Kroes, G., Kuindersma, S., Labadie, L., Laun, W., Poole, R. Le, Leinert, C., Lizon, J. -L., Lopez, M., Mérand, A., Marcotto, A., Mauclert, N., Maurer, T., Mehrgan, L. H., Meisner, J., Meixner, K., Mellein, M., Mohr, L., Morel, S., Mosoni, L., Navarro, R., Neumann, U., Nußbaum, E., Pallanca, L., Pasquini, L., Percheron, I., Pott, J. -U., Pozna, E., Ridinger, A., Rigal, F., Riquelme, M., Rivinius, Th., Roelfsema, R., Rohloff, R. -R., Rousseau, S., Schuhler, N., Schuil, M., Soulain, A., Stee, P., Stephan, C., ter Horst, R., Tromp, N., Vakili, F., van Duin, A., Vinther, J., Wittkowski, M., and Wrhel, F.

Subjects
Astrophysics - Solar and Stellar Astrophysics, Astrophysics - Earth and Planetary Astrophysics
Abstract

Context. The inner few au region of planet-forming disks is a complex environment. High angular resolution observations have a key role in understanding the disk structure and the dynamical processes at work. Aims. In this study we aim to characterize the mid-infrared brightness distribution of the inner disk of the young intermediate-mass star HD 163296, from VLTI/MATISSE observations. Methods. We use geometric models to fit the data. Our models include a smoothed ring, a flat disk with inner cavity, and a 2D Gaussian. The models can account for disk inclination and for azimuthal asymmetries as well. We also perform numerical hydro-dynamical simulations of the inner edge of the disk. Results. Our modeling reveals a significant brightness asymmetry in the L-band disk emission. The brightness maximum of the asymmetry is located at the NW part of the disk image, nearly at the position angle of the semimajor axis. The surface brightness ratio in the azimuthal variation is $3.5 \pm 0.2$. Comparing our result on the location of the asymmetry with other interferometric measurements, we confirm that the morphology of the $r<0.3$ au disk region is time-variable. We propose that this asymmetric structure, located in or near the inner rim of the dusty disk, orbits the star. For the physical origin of the asymmetry, we tested a hypothesis where a vortex is created by Rossby wave instability, and we find that a unique large scale vortex may be compatible with our data. The half-light radius of the L-band emitting region is $0.33\pm 0.01$ au, the inclination is ${52^\circ}^{+5^\circ}_{-7^\circ}$, and the position angle is $143^\circ \pm 3^\circ$. Our models predict that a non-negligible fraction of the L-band disk emission originates inside the dust sublimation radius for $\mu$m-sized grains. Refractory grains or large ($\gtrsim 10\ \mu$m-sized) grains could be the origin for this emission., Comment: accepted for publication in A&A

Published
2020
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4. An overview of the mid-infrared spectro-interferometer MATISSE: science, concept, and current status

Author

Matter, A., Lopez, B., Antonelli, P., Lehmitz, M., Bettonvil, F., Beckmann, U., Lagarde, S., Jaffe, W., Petrov, R. G., Berio, P., Millour, F., Robbe-Dubois, S., Glindemann, A., Bristow, P., Schoeller, M., Lanz, T., Henning, T., Weigelt, G., Heininger, M., Morel, S., Cruzalebes, P., Meisenheimer, K., Hofferbert, R., Wolf, S., Bresson, Y., Agocs, T., Allouche, F., Augereau, J. -C., Avila, G., Bailet, C., Behrend, J., Van Belle, G., Berger, J. -P., van Boekel, R., Bourget, P., Brast, R., Clausse, J. -M., Connot, C., Conzelmann, R., Csepany, G., Danchi, W. C., Delbo, M., Dominik, C., van Duin, A., Elswijk, E., Fantei, Y., Finger, G., Gabasch, A., Gonté, F., Graser, U., Guitton, F., Guniat, S., De Haan, M., Haguenauer, P., Hanenburg, H., Hofmann, K. -H., Hogerheijde, M., ter Horst, R., Hron, J., Hummel, C., Isderda, J., Ives, D., Jakob, G., Jasko, A., Jolley, P., Kiraly, S., Kragt, J., Kroener, T., Kroes, G., Kuindersma, S., Labadie, L., Laun, W., Leinert, C., Lizon, J. -L., Lucuix, C., Marcotto, A., Martinache, F., Martinot-Lagarde, G., Mauclert, N., Mehrgan, L., Meilland, A., Mellein, M., Menardi, S., Merand, A., Neumann, U., Nussbaum, E., Ottogalli, S., Palsa, R., Panduro, J., Pantin, E., Percheron, I., Duc, T. Phan, Pott, J. -U., Pozna, E., Roelfsema, R., Rupprecht, G., Schertl, D., Schmidt, C., Schuil, M., Spang, A., stegmeier, J., Tromp, N., Vakili, F., Vannier, M., Wagner, K., Venema, L., and Woillez, J.

Subjects
Astrophysics - Instrumentation and Methods for Astrophysics
Abstract

MATISSE is the second-generation mid-infrared spectrograph and imager for the Very Large Telescope Interferometer (VLTI) at Paranal. This new interferometric instrument will allow significant advances by opening new avenues in various fundamental research fields: studying the planet-forming region of disks around young stellar objects, understanding the surface structures and mass loss phenomena affecting evolved stars, and probing the environments of black holes in active galactic nuclei. As a first breakthrough, MATISSE will enlarge the spectral domain of current optical interferometers by offering the L and M bands in addition to the N band. This will open a wide wavelength domain, ranging from 2.8 to 13 um, exploring angular scales as small as 3 mas (L band) / 10 mas (N band). As a second breakthrough, MATISSE will allow mid-infrared imaging - closure-phase aperture-synthesis imaging - with up to four Unit Telescopes (UT) or Auxiliary Telescopes (AT) of the VLTI. Moreover, MATISSE will offer a spectral resolution range from R ~ 30 to R ~ 5000. Here, we present one of the main science objectives, the study of protoplanetary disks, that has driven the instrument design and motivated several VLTI upgrades (GRA4MAT and NAOMI). We introduce the physical concept of MATISSE including a description of the signal on the detectors and an evaluation of the expected performances. We also discuss the current status of the MATISSE instrument, which is entering its testing phase, and the foreseen schedule for the next two years that will lead to the first light at Paranal., Comment: SPIE Astronomical Telescopes and Instrumentation conference, June 2016, 11 pages, 6 Figures

Published
2016
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6. O2Dissociation on Cu(111) Dynamics on a Novel Screened Hybrid van der Waals DFT Potential Energy Surface

Author

van Bree, R.A.B. and Kroes, G. J.

Abstract

The dissociative chemisorption (DC) of O2on Cu(111) has been extensively studied by both theory and experimentation. Different experiments disagree on the underlying mechanisms (direct or indirect) for the sticking of O2. Thus far, studies based on density functional theory (DFT) favor the indirect mechanism. However, DFT has not fully resolved the discussion as DFT based on the generalized gradient approximation (GGA) has always substantially overestimated the reactivity and sticking probabilities of O2on Cu(111) and other Cu surfaces. Recent work indicated that this overestimation is due to the failure of GGA DFT to describe molecule–metal systems where the charge transfer energy (ECT), i.e., the work function of the metal surface minus the electron affinity of the molecule, is below 7 eV. O2+ Cu(111) is one such system. This work presents computed sticking probabilities for O2+ Cu(111) based on the HSE06-1/2x-VdWDF2 screened hybrid van der Waals density functional (DF), which is applied self-consistently. A six-dimensional static potential energy surface (PES) was constructed using the corrugation-reducing procedure, keeping the surface atoms fixed. This PES was used to perform quasi-classical trajectory calculations to compute the sticking probabilities of O2+ Cu(111). For the first time, we present DFT-based sticking probabilities that underestimate the experimental sticking probabilities. While reproducing the experimental results would have been even more desirable, the fact that we found a DF which underestimates the measured sticking probabilities means that a DF using a lower fraction of exact exchange will most likely describe the O2+ Cu(111) system with high accuracy. Furthermore, our work shows evidence for the presence of both indirect and direct dissociative chemisorptions. The indirect precursor-mediated mechanism occurs for low-incidence energy O2. The mechanism is supplanted by a direct dissociative mechanism at higher incidence energies. Lastly, our work suggests that the Cu surface temperature may also affect the dissociation mechanism, but this still needs further verification with a different theoretical framework that allows for the simulation of surface temperature.

Published
2024
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8. MATISSE, the VLTI mid-infrared imaging spectro-interferometer

Author

Lopez, B., Lagarde, S., Petrov, R. G., Jaffe, W., Antonelli, P., Allouche, F., Berio, P., Matter, A., Meilland, A., Millour, F., Robbe-Dubois, S., Henning, Th, Weigelt, G., Glindemann, A., Agocs, T., Bailet, Ch, Beckmann, U., Bettonvil, F., van Boekel, R., Bourget, P., Bresson, Y., Bristow, P., Cruzalebes, P., Eldswijk, E., Caujolle, Y. Fantei, Herrera, J. C. Gonzalez, Graser, U., Guajardo, P., Heininger, M., Hofmann, K-H, Kroes, G., Laun, W., Lehmitz, M., Leinert, C., Meisenheimer, K., Morel, S., Neumann, U., Paladini, C., Percheron, I, Riquelme, M., Schoeller, M., Stee, Ph, Venema, L., Woillez, J., Zins, G., Abraham, P., Abadie, S., Abuter, R., Accardo, M., Adler, T., Alonso, J., Augereau, J-C, Boehm, A., Bazin, G., Beltran, J., Bensberg, A., Boland, W., Brast, R., Burtscher, L., Castillo, R., Chelli, A., Cid, C., Clausse, J-M, Connot, C., Conzelmann, R. D., Danchi, W-C, Delbo, M., Drevon, J., Dominik, C., van Duin, A., Ebert, M., Eisenhauer, F., Flament, S., Frahm, R., Rosas, V. Gamez, Gabasch, A., Gallenne, A., Garces, E., Girard, P., Glazenborg, A., Gonte, F. Y. J., Guitton, F., de Haan, M., Hanenburg, H., Haubois, X., Hocde, V, Hogerheijde, M., ter Horst, R., Hron, J., Hummel, C. A., Hubin, N., Huerta, R., Idserda, J., Isbell, J. W., Ives, D., Jakob, G., Jasko, A., Jochum, L., Klarmann, L., Klein, R., Kragt, J., Kuindersma, S., Kokoulina, E., Labadie, L., Lacour, S., Leftley, J., Le Poole, R., Lizon, J-L, Lopez, M., Lykou, F., Merand, A., Marcotto, A., Mauclert, N., Maurer, T., Mehrgan, L. H., Meisner, J., Meixner, K., Mellein, M., Menut, J. L., Mohr, L., Mosoni, L., Navarro, R., Nussbaum, E., Pallanca, L., Pantin, E., Pasquini, L., Duc, T. Phan, Pott, J-U, Pozna, E., Richichi, A., Ridinger, A., Rigal, F., Rivinius, Th, Roelfsema, R., Rohloff, R-R, Rousseau, S., Salabert, D., Schertl, D., Schuhler, N., Schuil, M., Shabun, K., Soulain, A., Stephan, C., Toledo, P., Tristram, K., Tromp, N., Vakili, F., Varga, J., Vinther, J., Waters, L. B. F. M., Wittkowski, M., Wolf, S., Wrhel, F., Yoffe, G., Lopez, B., Lagarde, S., Petrov, R. G., Jaffe, W., Antonelli, P., Allouche, F., Berio, P., Matter, A., Meilland, A., Millour, F., Robbe-Dubois, S., Henning, Th, Weigelt, G., Glindemann, A., Agocs, T., Bailet, Ch, Beckmann, U., Bettonvil, F., van Boekel, R., Bourget, P., Bresson, Y., Bristow, P., Cruzalebes, P., Eldswijk, E., Caujolle, Y. Fantei, Herrera, J. C. Gonzalez, Graser, U., Guajardo, P., Heininger, M., Hofmann, K-H, Kroes, G., Laun, W., Lehmitz, M., Leinert, C., Meisenheimer, K., Morel, S., Neumann, U., Paladini, C., Percheron, I, Riquelme, M., Schoeller, M., Stee, Ph, Venema, L., Woillez, J., Zins, G., Abraham, P., Abadie, S., Abuter, R., Accardo, M., Adler, T., Alonso, J., Augereau, J-C, Boehm, A., Bazin, G., Beltran, J., Bensberg, A., Boland, W., Brast, R., Burtscher, L., Castillo, R., Chelli, A., Cid, C., Clausse, J-M, Connot, C., Conzelmann, R. D., Danchi, W-C, Delbo, M., Drevon, J., Dominik, C., van Duin, A., Ebert, M., Eisenhauer, F., Flament, S., Frahm, R., Rosas, V. Gamez, Gabasch, A., Gallenne, A., Garces, E., Girard, P., Glazenborg, A., Gonte, F. Y. J., Guitton, F., de Haan, M., Hanenburg, H., Haubois, X., Hocde, V, Hogerheijde, M., ter Horst, R., Hron, J., Hummel, C. A., Hubin, N., Huerta, R., Idserda, J., Isbell, J. W., Ives, D., Jakob, G., Jasko, A., Jochum, L., Klarmann, L., Klein, R., Kragt, J., Kuindersma, S., Kokoulina, E., Labadie, L., Lacour, S., Leftley, J., Le Poole, R., Lizon, J-L, Lopez, M., Lykou, F., Merand, A., Marcotto, A., Mauclert, N., Maurer, T., Mehrgan, L. H., Meisner, J., Meixner, K., Mellein, M., Menut, J. L., Mohr, L., Mosoni, L., Navarro, R., Nussbaum, E., Pallanca, L., Pantin, E., Pasquini, L., Duc, T. Phan, Pott, J-U, Pozna, E., Richichi, A., Ridinger, A., Rigal, F., Rivinius, Th, Roelfsema, R., Rohloff, R-R, Rousseau, S., Salabert, D., Schertl, D., Schuhler, N., Schuil, M., Shabun, K., Soulain, A., Stephan, C., Toledo, P., Tristram, K., Tromp, N., Vakili, F., Varga, J., Vinther, J., Waters, L. B. F. M., Wittkowski, M., Wolf, S., Wrhel, F., and Yoffe, G.

Abstract

Context. Optical interferometry is at a key development stage. The Very Large Telescope Interferometer (VLTI) has established a stable, robust infrastructure for long-baseline interferometry that is usable by general astronomical observers. The present second-generation instruments offer a wide wavelength coverage and improved performance. Their sensitivity and measurement accuracy lead to data and images of high reliability. Aims. We have developed the Multi AperTure mid-Infrared SpectroScopic Experiment (MATISSE) to access, for the first time, high resolution imaging in a wide spectral domain. Many front-line topics are explored with this new equipment, including: stellar activity and mass loss; planet formation and evolution in the gas and dust disks around young stars; and environment interaction and accretion processes around super massive black holes in active galactic nuclei. Methods. The instrument is a spectro-interferometric imager in the transmission windows called L, M, and N, from 2.8 to 13.0 microns, combining four optical beams from the VLTI's unit or auxiliary telescopes. Its concept, related observing procedure, data reduction, and calibration approach, is the product of 30 years of instrumental research and has benefitted from the expertise developed in the frame of the VLTI's first generation instruments. The instrument utilises a multi-axial beam combination that delivers spectrally dispersed fringes. The signal provides the following quantities at several spectral resolutions: photometric flux, coherent fluxes, visibilities, closure phases, wavelength differential visibilities and phases, and aperture-synthesis imaging. Results. This article provides an overview of the physical principle of the instrument and its functionalities. The motivation of the choice of the instrumental concept and the characteristics of the delivered signal are detailed with a description of the observing modes and of their performance limit. MATISSE offers four spectra

Published
2022

9. MATISSE, the VLTI mid-infrared imaging spectro-interferometer

Author

Lopez, B., primary, Lagarde, S., additional, Petrov, R. G., additional, Jaffe, W., additional, Antonelli, P., additional, Allouche, F., additional, Berio, P., additional, Matter, A., additional, Meilland, A., additional, Millour, F., additional, Robbe-Dubois, S., additional, Henning, Th., additional, Weigelt, G., additional, Glindemann, A., additional, Agocs, T., additional, Bailet, Ch., additional, Beckmann, U., additional, Bettonvil, F., additional, van Boekel, R., additional, Bourget, P., additional, Bresson, Y., additional, Bristow, P., additional, Cruzalèbes, P., additional, Eldswijk, E., additional, Fanteï Caujolle, Y., additional, González Herrera, J. C., additional, Graser, U., additional, Guajardo, P., additional, Heininger, M., additional, Hofmann, K.-H., additional, Kroes, G., additional, Laun, W., additional, Lehmitz, M., additional, Leinert, C., additional, Meisenheimer, K., additional, Morel, S., additional, Neumann, U., additional, Paladini, C., additional, Percheron, I., additional, Riquelme, M., additional, Schoeller, M., additional, Stee, Ph., additional, Venema, L., additional, Woillez, J., additional, Zins, G., additional, Ábrahám, P., additional, Abadie, S., additional, Abuter, R., additional, Accardo, M., additional, Adler, T., additional, Alonso, J., additional, Augereau, J.-C., additional, Böhm, A., additional, Bazin, G., additional, Beltran, J., additional, Bensberg, A., additional, Boland, W., additional, Brast, R., additional, Burtscher, L., additional, Castillo, R., additional, Chelli, A., additional, Cid, C., additional, Clausse, J.-M., additional, Connot, C., additional, Conzelmann, R. D., additional, Danchi, W.-C., additional, Delbo, M., additional, Drevon, J., additional, Dominik, C., additional, van Duin, A., additional, Ebert, M., additional, Eisenhauer, F., additional, Flament, S., additional, Frahm, R., additional, Gámez Rosas, V., additional, Gabasch, A., additional, Gallenne, A., additional, Garces, E., additional, Girard, P., additional, Glazenborg, A., additional, Gonté, F. Y. J., additional, Guitton, F., additional, de Haan, M., additional, Hanenburg, H., additional, Haubois, X., additional, Hocdé, V., additional, Hogerheijde, M., additional, ter Horst, R., additional, Hron, J., additional, Hummel, C. A., additional, Hubin, N., additional, Huerta, R., additional, Idserda, J., additional, Isbell, J. W., additional, Ives, D., additional, Jakob, G., additional, Jaskó, A., additional, Jochum, L., additional, Klarmann, L., additional, Klein, R., additional, Kragt, J., additional, Kuindersma, S., additional, Kokoulina, E., additional, Labadie, L., additional, Lacour, S., additional, Leftley, J., additional, Le Poole, R., additional, Lizon, J.-L., additional, Lopez, M., additional, Lykou, F., additional, Mérand, A., additional, Marcotto, A., additional, Mauclert, N., additional, Maurer, T., additional, Mehrgan, L. H., additional, Meisner, J., additional, Meixner, K., additional, Mellein, M., additional, Menut, J. L., additional, Mohr, L., additional, Mosoni, L., additional, Navarro, R., additional, Nußbaum, E., additional, Pallanca, L., additional, Pantin, E., additional, Pasquini, L., additional, Phan Duc, T., additional, Pott, J.-U., additional, Pozna, E., additional, Richichi, A., additional, Ridinger, A., additional, Rigal, F., additional, Rivinius, Th., additional, Roelfsema, R., additional, Rohloff, R.-R., additional, Rousseau, S., additional, Salabert, D., additional, Schertl, D., additional, Schuhler, N., additional, Schuil, M., additional, Shabun, K., additional, Soulain, A., additional, Stephan, C., additional, Toledo, P., additional, Tristram, K., additional, Tromp, N., additional, Vakili, F., additional, Varga, J., additional, Vinther, J., additional, Waters, L. B. F. M., additional, Wittkowski, M., additional, Wolf, S., additional, Wrhel, F., additional, and Yoffe, G., additional

Published
2022
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11. CHD3 dissociation on Pt(111): A comparison of the reaction dynamics based on the PBE functional and on a specific reaction parameter functional.

Author

Chadwick, H., Migliorini, D., and Kroes, G. J.

Subjects
VAN der Waals forces, AB initio quantum chemistry methods, MOLECULAR dynamics, ATOMS, TRANSITION metal catalysts
Abstract

We present a comparison of ab initio molecular dynamics calculations for CHD3 dissociation on Pt(111) using the Perdew, Burke and Ernzerhof (PBE) functional and a specific reaction parameter (SRP) functional. Despite the two functionals predicting approximately the same activation barrier for the reaction, the calculations using the PBE functional consistently overestimate the experimentally determined dissociation probability, whereas the SRP functional reproduces the experimental values within a chemical accuracy (4.2 kJ/mol). We present evidence that suggests that this difference in reactivity can at least in part be attributed to the presence of a van derWaals well in the potential of the SRP functional which is absent from the PBE description. This leads to the CHD3 molecules being accelerated and spending less time near the surface for the trajectories run with the SRP functional, as well as more energy being transferred to the surface atoms.We suggest that both these factors reduce the reactivity observed in the SRP calculations compared to the PBE calculations. [ABSTRACT FROM AUTHOR]

Published
2018
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13. Mid-infrared circumstellar emission of the long-period Cepheid ℓ Carinae resolved with VLTI/MATISSE

Author

Hocdé, V., primary, Nardetto, N., additional, Matter, A., additional, Lagadec, E., additional, Mérand, A., additional, Cruzalèbes, P., additional, Meilland, A., additional, Millour, F., additional, Lopez, B., additional, Berio, P., additional, Weigelt, G., additional, Petrov, R., additional, Isbell, J. W., additional, Jaffe, W., additional, Kervella, P., additional, Glindemann, A., additional, Schöller, M., additional, Allouche, F., additional, Gallenne, A., additional, Domiciano de Souza, A., additional, Niccolini, G., additional, Kokoulina, E., additional, Varga, J., additional, Lagarde, S., additional, Augereau, J.-C., additional, van Boekel, R., additional, Bristow, P., additional, Henning, Th., additional, Hofmann, K.-H., additional, Zins, G., additional, Danchi, W.-C., additional, Delbo, M., additional, Dominik, C., additional, Gámez Rosas, V., additional, Klarmann, L., additional, Hron, J., additional, Hogerheijde, M. R., additional, Meisenheimer, K., additional, Pantin, E., additional, Paladini, C., additional, Robbe-Dubois, S., additional, Schertl, D., additional, Stee, P., additional, Waters, R., additional, Lehmitz, M., additional, Bettonvil, F., additional, Heininger, M., additional, Woillez, J., additional, Wolf, S., additional, Yoffe, G., additional, Szabados, L., additional, Chiavassa, A., additional, Borgniet, S., additional, Breuval, L., additional, Javanmardi, B., additional, Ábrahám, P., additional, Abadie, S., additional, Abuter, R., additional, Accardo, M., additional, Adler, T., additional, Agócs, T., additional, Alonso, J., additional, Antonelli, P., additional, Böhm, A., additional, Bailet, C., additional, Bazin, G., additional, Beckmann, U., additional, Beltran, J., additional, Boland, W., additional, Bourget, P., additional, Brast, R., additional, Bresson, Y., additional, Burtscher, L., additional, Buter, R., additional, Castillo, R., additional, Chelli, A., additional, Cid, C., additional, Clausse, J.-M., additional, Connot, C., additional, Conzelmann, R. D., additional, De Haan, M., additional, Ebert, M., additional, Elswijk, E., additional, Fantei, Y., additional, Frahm, R., additional, Gabasch, A., additional, Garces, E., additional, Girard, P., additional, Glazenborg, A., additional, Gonté, F. Y. J., additional, González Herrera, J. C., additional, Graser, U., additional, Guajardo, P., additional, Guitton, F., additional, Hanenburg, H., additional, Haubois, X., additional, Hubin, N., additional, Huerta, R., additional, Idserda, J., additional, Ives, D., additional, Jakob, G., additional, Jaskó, A., additional, Jochum, L., additional, Klein, R., additional, Kragt, J., additional, Kroes, G., additional, Kuindersma, S., additional, Labadie, L., additional, Laun, W., additional, Le Poole, R., additional, Leinert, C., additional, Lizon, J.-L., additional, Lopez, M., additional, Marcotto, A., additional, Mauclert, N., additional, Maurer, T., additional, Mehrgan, L. H., additional, Meisner, J., additional, Meixner, K., additional, Mellein, M., additional, Mohr, L., additional, Morel, S., additional, Mosoni, L., additional, Navarro, R., additional, Neumann, U., additional, Nußbaum, E., additional, Pallanca, L., additional, Pasquini, L., additional, Percheron, I., additional, Phan Duc, T., additional, Pott, J.-U., additional, Pozna, E., additional, Ridinger, A., additional, Rigal, F., additional, Riquelme, M., additional, Rivinius, Th., additional, Roelfsema, R., additional, Rohloff, R.-R., additional, Rousseau, S., additional, Schuhler, N., additional, Schuil, M., additional, Shabun, K., additional, Soulain, A., additional, Stephan, C., additional, ter Horst, R., additional, Tromp, N., additional, Vakili, F., additional, van Duin, A., additional, Venema, L. B., additional, Vinther, J., additional, Wittkowski, M., additional, and Wrhel, F., additional

Published
2021
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15. The asymmetric inner disk of the Herbig Ae star HD 163296 in the eyes of VLTI/MATISSE: evidence for a vortex?

Author

Varga, J., Hogerheijde, M., van Boekel, R., Klarmann, L., Petrov, R., Waters, L. B. F. M., Lagarde, S., Pantin, E., Berio, Ph, Weigelt, G., Robbe-Dubois, S., Lopez, B., Millour, F., Augereau, J-C, Meheut, H., Meilland, A., Henning, Th, Jaffe, W., Bettonvil, F., Bristow, P., Hofmann, K-H, Matter, A., Zins, G., Wolf, S., Allouche, F., Donnan, F., Schertl, D., Dominik, C., Heininger, M., Lehmitz, M., Cruzalebes, P., Glindemann, A., Meisenheimer, K., Paladini, C., Schoeller, M., Woillez, J., Venema, L., Kokoulina, E., Yoffe, G., Abraham, P., Abadie, S., Abuter, R., Accardo, M., Adler, T., Agocs, T., Antonelli, P., Bohm, A., Bailet, C., Bazin, G., Beckmann, U., Beltran, J., Boland, W., Bourget, P., Brast, R., Bresson, Y., Burtscher, L., Castillo, R., Chelli, A., Cid, C., Clausse, J-M, Connot, C., Conzelmann, R. D., Danchi, W-C, De Haan, M., Delbo, M., Ebert, M., Elswijk, E., Fantei, Y., Frahm, R., Rosas, V. Gamez, Gabasch, A., Gallenne, A., Garces, E., Girard, P., Gonte, F. Y. J., Herrera, J. C. Gonzalez, Graser, U., Guajardo, P., Guitton, F., Haubois, X., Hron, J., Hubin, N., Huerta, R., Isbell, J. W., Ives, D., Jakob, G., Jasko, A., Jochum, L., Klein, R., Kragt, J., Kroes, G., Kuindersma, S., Labadie, L., Laun, W., Le Poole, R., Leinert, C., Lizon, J-L, Lopez, M., Merand, A., Marcotto, A., Mauclert, N., Maurer, T., Mehrgan, L. H., Meisner, J., Meixner, K., Mellein, M., Mohr, L., Morel, S., Mosoni, L., Navarro, R., Neumann, U., Nussbaum, E., Pallanca, L., Pasquini, L., Percheron, I, Pott, J-U, Pozna, E., Ridinger, A., Rigal, F., Riquelme, M., Rivinius, Th, Roelfsema, R., Rohloff, R-R, Rousseau, S., Schuhler, N., Schuil, M., Soulain, A., Stee, P., Stephan, C., ter Horst, R., Tromp, N., Vakili, F., van Duin, A., Vinther, J., Wittkowski, M., Wrhel, F., Varga, J., Hogerheijde, M., van Boekel, R., Klarmann, L., Petrov, R., Waters, L. B. F. M., Lagarde, S., Pantin, E., Berio, Ph, Weigelt, G., Robbe-Dubois, S., Lopez, B., Millour, F., Augereau, J-C, Meheut, H., Meilland, A., Henning, Th, Jaffe, W., Bettonvil, F., Bristow, P., Hofmann, K-H, Matter, A., Zins, G., Wolf, S., Allouche, F., Donnan, F., Schertl, D., Dominik, C., Heininger, M., Lehmitz, M., Cruzalebes, P., Glindemann, A., Meisenheimer, K., Paladini, C., Schoeller, M., Woillez, J., Venema, L., Kokoulina, E., Yoffe, G., Abraham, P., Abadie, S., Abuter, R., Accardo, M., Adler, T., Agocs, T., Antonelli, P., Bohm, A., Bailet, C., Bazin, G., Beckmann, U., Beltran, J., Boland, W., Bourget, P., Brast, R., Bresson, Y., Burtscher, L., Castillo, R., Chelli, A., Cid, C., Clausse, J-M, Connot, C., Conzelmann, R. D., Danchi, W-C, De Haan, M., Delbo, M., Ebert, M., Elswijk, E., Fantei, Y., Frahm, R., Rosas, V. Gamez, Gabasch, A., Gallenne, A., Garces, E., Girard, P., Gonte, F. Y. J., Herrera, J. C. Gonzalez, Graser, U., Guajardo, P., Guitton, F., Haubois, X., Hron, J., Hubin, N., Huerta, R., Isbell, J. W., Ives, D., Jakob, G., Jasko, A., Jochum, L., Klein, R., Kragt, J., Kroes, G., Kuindersma, S., Labadie, L., Laun, W., Le Poole, R., Leinert, C., Lizon, J-L, Lopez, M., Merand, A., Marcotto, A., Mauclert, N., Maurer, T., Mehrgan, L. H., Meisner, J., Meixner, K., Mellein, M., Mohr, L., Morel, S., Mosoni, L., Navarro, R., Neumann, U., Nussbaum, E., Pallanca, L., Pasquini, L., Percheron, I, Pott, J-U, Pozna, E., Ridinger, A., Rigal, F., Riquelme, M., Rivinius, Th, Roelfsema, R., Rohloff, R-R, Rousseau, S., Schuhler, N., Schuil, M., Soulain, A., Stee, P., Stephan, C., ter Horst, R., Tromp, N., Vakili, F., van Duin, A., Vinther, J., Wittkowski, M., and Wrhel, F.

Abstract

Context. A complex environment exists in the inner few astronomical units of planet-forming disks. High-angular-resolution observations play a key role in our understanding of the disk structure and the dynamical processes at work.Aims. In this study we aim to characterize the mid-infrared brightness distribution of the inner disk of the young intermediate-mass star HD 163296 from early VLTI/MATISSE observations taken in the L- and N-bands. We put special emphasis on the detection of potential disk asymmetries.Methods. We use simple geometric models to fit the interferometric visibilities and closure phases. Our models include a smoothed ring, a flat disk with an inner cavity, and a 2D Gaussian. The models can account for disk inclination and for azimuthal asymmetries as well. We also perform numerical hydrodynamical simulations of the inner edge of the disk.Results. Our modeling reveals a significant brightness asymmetry in the L-band disk emission. The brightness maximum of the asymmetry is located at the NW part of the disk image, nearly at the position angle of the semimajor axis. The surface brightness ratio in the azimuthal variation is 3.5 +/- 0.2. Comparing our result on the location of the asymmetry with other interferometric measurements, we confirm that the morphology of the r < 0.3 au disk region is time-variable. We propose that this asymmetric structure, located in or near the inner rim of the dusty disk, orbits the star. To find the physical origin of the asymmetry, we tested a hypothesis where a vortex is created by Rossby wave instability, and we find that a unique large-scale vortex may be compatible with our data. The half-light radius of the L-band-emitting region is 0.33 +/- 0.01 au, the inclination is 52 degrees(+5 degrees)(-7 degrees) 52 degrees-7 degrees+5 degrees , and the position angle is 143 degrees +/- 3 degrees. Our models predict that a non-negligible fraction of the L-band disk emission originates inside the dust sublimation radius fo

Published
2021

16. The asymmetric inner disk of the Herbig Ae star HD 163296 in the eyes of VLTI/MATISSE: evidence for a vortex?

Author

Varga, J., primary, Hogerheijde, M., additional, van Boekel, R., additional, Klarmann, L., additional, Petrov, R., additional, Waters, L. B. F. M., additional, Lagarde, S., additional, Pantin, E., additional, Berio, Ph., additional, Weigelt, G., additional, Robbe-Dubois, S., additional, Lopez, B., additional, Millour, F., additional, Augereau, J.-C., additional, Meheut, H., additional, Meilland, A., additional, Henning, Th., additional, Jaffe, W., additional, Bettonvil, F., additional, Bristow, P., additional, Hofmann, K.-H., additional, Matter, A., additional, Zins, G., additional, Wolf, S., additional, Allouche, F., additional, Donnan, F., additional, Schertl, D., additional, Dominik, C., additional, Heininger, M., additional, Lehmitz, M., additional, Cruzalèbes, P., additional, Glindemann, A., additional, Meisenheimer, K., additional, Paladini, C., additional, Schöller, M., additional, Woillez, J., additional, Venema, L., additional, Kokoulina, E., additional, Yoffe, G., additional, Ábrahám, P., additional, Abadie, S., additional, Abuter, R., additional, Accardo, M., additional, Adler, T., additional, Agócs, T., additional, Antonelli, P., additional, Böhm, A., additional, Bailet, C., additional, Bazin, G., additional, Beckmann, U., additional, Beltran, J., additional, Boland, W., additional, Bourget, P., additional, Brast, R., additional, Bresson, Y., additional, Burtscher, L., additional, Castillo, R., additional, Chelli, A., additional, Cid, C., additional, Clausse, J.-M., additional, Connot, C., additional, Conzelmann, R. D., additional, Danchi, W.-C., additional, De Haan, M., additional, Delbo, M., additional, Ebert, M., additional, Elswijk, E., additional, Fantei, Y., additional, Frahm, R., additional, Gámez Rosas, V., additional, Gabasch, A., additional, Gallenne, A., additional, Garces, E., additional, Girard, P., additional, Gonté, F. Y. J., additional, González Herrera, J. C., additional, Graser, U., additional, Guajardo, P., additional, Guitton, F., additional, Haubois, X., additional, Hron, J., additional, Hubin, N., additional, Huerta, R., additional, Isbell, J. W., additional, Ives, D., additional, Jakob, G., additional, Jaskó, A., additional, Jochum, L., additional, Klein, R., additional, Kragt, J., additional, Kroes, G., additional, Kuindersma, S., additional, Labadie, L., additional, Laun, W., additional, Le Poole, R., additional, Leinert, C., additional, Lizon, J.-L., additional, Lopez, M., additional, Mérand, A., additional, Marcotto, A., additional, Mauclert, N., additional, Maurer, T., additional, Mehrgan, L. H., additional, Meisner, J., additional, Meixner, K., additional, Mellein, M., additional, Mohr, L., additional, Morel, S., additional, Mosoni, L., additional, Navarro, R., additional, Neumann, U., additional, Nußbaum, E., additional, Pallanca, L., additional, Pasquini, L., additional, Percheron, I., additional, Pott, J.-U., additional, Pozna, E., additional, Ridinger, A., additional, Rigal, F., additional, Riquelme, M., additional, Rivinius, Th., additional, Roelfsema, R., additional, Rohloff, R.-R., additional, Rousseau, S., additional, Schuhler, N., additional, Schuil, M., additional, Soulain, A., additional, Stee, P., additional, Stephan, C., additional, ter Horst, R., additional, Tromp, N., additional, Vakili, F., additional, van Duin, A., additional, Vinther, J., additional, Wittkowski, M., additional, and Wrhel, F., additional

Published
2021
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17. Possible effect of static surface disorder on diffractive scattering of H2 from Ru(0001): Comparison between theory and experiment.

Author

Kroes, G. J., Wijzenbroek, Mark, and Manson, J. R.

Subjects
*MOLECULAR diagnosis, *POTENTIAL energy surfaces, *DEBYE length, *THERMODYNAMIC functions, *POLARITONS, *PHOTONS
Abstract

Specific features of diffractive scattering of H2 from metal surfaces can serve as fingerprints of the reactivity of the metal towards H2, and in principle theory-experiment comparisons for molecular diffraction can help with the validation of semi-empirical functionals fitted to experiments of sticking of H2 on metals. However, a recent comparison of calculated and Debye-Waller (DW) extrapolated experimental diffraction probabilities, in which the theory was done on the basis of a potential energy surface (PES) accurately describing sticking to Ru(0001), showed substantial discrepancies, with theoretical and experimental probabilities differing by factors of 2 and 3.We demonstrate that assuming a particular amount of random static disorder to be present in the positions of the surface atoms, which can be characterized through a single parameter, removes most of the discrepancies between experiment and theory. Further improvement might be achievable by improving the accuracy of the DW extrapolation, the model of the H2 rotational state distribution in the experimental beams, and by fine-tuning the PES. However, the question of whether the DW model is applicable to attenuation of diffractive scattering in the presence of a sizable van der Waals well (depth ≈ 50 meV) should also receive attention, in addition to the question of whether the amount of static surface disorder effectively assumed in the modeling by us could have been present in the experiments. [ABSTRACT FROM AUTHOR]

Published
2017
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21. H 2 /LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface

Author

Muzas, A., del Cueto, M., Gatti, Fabien, Somers, M., Kroes, G., Martin, F., Diaz, C., Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Technical University of Denmark [Lyngby] (DTU), Gorlaeus Labs, and Leiden Institute of Chemistry

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Abstract

International audience; Grazing incidence fast molecule diffraction (GIFMD) has been recently used to study a number of surfaces, but this experimental effort has not been followed, to present, by a subsequent theoretical endeavor. Aiming at filling this gap, in this work, we have carried out GIFMD simulations for the benchmark system H 2 /LiF(001). To perform our study, we have built a six-dimensional potential energy surface (6D-PES) by applying a modified version of the corrugation reducing procedure (CRP) to a set of density functional theory (DFT) energies. Based on this CRP interpolated PES, we have conducted quantum dynamics calculations using both the multiconfiguration time-dependent Hartree and the time-dependent wave packet propagation methods. We have compared the results of our GIFMD simulations with available experimental spectra. From this comparison, we have uncovered a prominent role of the interaction between the quadrupole moment of H 2 and the electric field associated with LiF(001) for specific incidence crystallographic directions. We show that, on the one hand, the molecule's initial rotation strongly affects its diffractive scattering and, on the other hand, the scattering is predominantly rotationally elastic over a wide range of incidence conditions typical for GIFMD experiments.

Published
2017
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31. An overview of the mid-infrared spectro-interferometer MATISSE: science, concept, and current status

Author

Matter, A., additional, Lopez, B., additional, Antonelli, P., additional, Lehmitz, M., additional, Bettonvil, F., additional, Beckmann, U., additional, Lagarde, S., additional, Jaffe, W., additional, Petrov, R., additional, Berio, P., additional, Millour, F., additional, Robbe-Dubois, S., additional, Glindemann, A., additional, Bristow, P., additional, Schoeller, M., additional, Lanz, T., additional, Henning, T., additional, Weigelt, G., additional, Heininger, M., additional, Morel, S., additional, Cruzalebes, P., additional, Meisenheimer, K., additional, Hofferbert, R., additional, Wolf, S., additional, Bresson, Y., additional, Agocs, T., additional, Allouche, F., additional, Augereau, J.-C., additional, Avila, G., additional, Bailet, C., additional, Behrend, J., additional, van Belle, G., additional, Berger, J.-P., additional, van Boekel, R., additional, Bourget, P., additional, Brast, R., additional, Clausse, J.-M., additional, Connot, C., additional, Conzelmann, R., additional, Csepany, G., additional, Danchi, W. C., additional, Delbo, M., additional, Dominik, C., additional, van Duin, A., additional, Elswijk, E., additional, Fantei, Y., additional, Finger, G., additional, Gabasch, A., additional, Gonté, F., additional, Graser, U., additional, Guitton, F., additional, Guniat, S., additional, De Haan, M., additional, Haguenauer, P., additional, Hanenburg, H., additional, Hofmann, K.-H., additional, Hogerheijde, M., additional, ter Horst, R., additional, Hron, J., additional, Hummel, C, additional, Isderda, J., additional, Ives, D., additional, Jakob, G., additional, Jasko, A., additional, Jolley, P., additional, Kiraly, S., additional, Kragt, J., additional, Kroener, T., additional, Kroes, G., additional, Kuindersma, S., additional, Labadie, L., additional, Laun, W., additional, Leinert, C., additional, Lizon, J.-L., additional, Lucuix, C., additional, Marcotto, A., additional, Martinache, F., additional, Martinot-Lagarde, G., additional, Mauclert, N., additional, Mehrgan, L., additional, Meilland, A., additional, Mellein, M., additional, Menardi, S., additional, Merand, A., additional, Neumann, U., additional, Nussbaum, E., additional, Ottogalli, S., additional, Palsa, R., additional, Panduro, J., additional, Pantin, E., additional, Percheron, I., additional, Phan Duc, T., additional, Pott, J.-U., additional, Pozna, E., additional, Roelfsema, R., additional, Rupprecht, G., additional, Schertl, D., additional, Schmidt, C., additional, Schuil, M., additional, Spang, A., additional, Stegmeier, J., additional, Tromp, N., additional, Vakili, F., additional, Vannier, M., additional, Wagner, K., additional, Venema, L., additional, and Woillez, J., additional

Published
2016
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33. Toward a Specific Reaction Parameter Density Functional for H2+ Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments

Author

Tchakoua, T., Smeets, E. W. F., Somers, M., and Kroes, G.-J.

Abstract

Accurate barriers for rate controlling elementary surface reactions are key to understanding, controlling, and predicting the rate of overall heterogeneously catalyzed processes. The specific reaction parameter approach to density functional theory (SRP-DFT) in principle allows chemically accurate barrier heights to be obtained for molecules dissociating on metal surfaces, and such accurate barriers are now available for four H2–metal and three CH4–metal systems. Also, there is some evidence that SRP density functionals (SRP-DFs) may be transferable among systems in which the same molecule interacts with a low-index face of metals belonging to the same group. To extend the SRP database, here we take a first step to obtain an SRP-DF for H2+ Ni(111) by comparing sticking probabilities (S0) computed with the quasi-classical trajectory method with S0measured in several molecular beam experiments, using potential energy surfaces computed with several density functionals. We find that the SRP-DF for H2+ Pt(111) is not transferable to H2+ Ni(111). On the other hand, the PBE-vdW2 functional describes the molecular beam experiments on H2+ Ni(111), which we deem to be most accurate with chemical accuracy and may therefore be considered a candidate SRP-DF for this system, of which the quality still needs to be confirmed through comparison with an experiment to which it was not fitted. However, the different molecular beam sticking measurements that we considered showed discrepancies with one another and with the theory for incidence energies > 0.2 eV, and it would be good if better defined and more accurate experiments would be done for these energies to resolve these differences.

Published
2019
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35. Exploring surface landscapes with molecules: rotationally induced diffraction of H2 on LiF(001) under fast grazing incidence conditions.

Author

del Cueto, M., Muzas, A. S., Somers, M. F., Kroes, G. J., Díaz, C., and Martín, F.

Abstract

Atomic diffraction by surfaces under fast grazing incidence conditions has been used for almost a decade to characterize surface properties with more accuracy than with more traditional atomic diffraction methods. From six-dimensional solutions of the time-dependent Schrödinger equation, we show that diffraction of H2 molecules under fast grazing incidence conditions could be even more informative for the characterization of ionic surfaces, due to the large anisotropic electrostatic interaction between the quadrupole moment of the molecule and the electric field created by the ionic crystal. Using the LiF(001) surface as a benchmark, we show that fast grazing incidence diffraction of H2 strongly depends on the initial rotational state of the molecule, while rotationally inelastic processes are irrelevant. We demonstrate that, as a result of the anisotropy of the impinging projectile, initial rotational excitation leads to an increase in intensity of high-order diffraction peaks at incidence directions that satisfy precise symmetry constraints, thus providing a more detailed information on the surface characteristics than that obtained from low-order atomic diffraction peaks under fast grazing incidence conditions. As quadrupole-ion surface potentials are expected to accurately represent the interaction between H2 and any surface with a marked ionic character, our analysis should be of general applicability to any of such surfaces. Finally, we show that a density functional theory description of the molecule-ion surface potential catches the main features observed experimentally. [ABSTRACT FROM AUTHOR]

Published
2017
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37. The installation and ongoing commissioning of the MATISSE mid-infrared interferometer at the ESO Very Large Telescope Observatory

Author

Creech-Eakman, Michelle J., Tuthill, Peter G., Mérand, Antoine, Lopez, B., Lagarde, S., Matter, A., Agocs, T., Allouche, F., Antonelli, P., Augereau, J.-C., Bailet, C., Berio, P., Bettonvil, F., Beckmann, U., van Boekel, R., Bresson, Y., Bristow, P., Cruzalebes, P., Delbo, M., Dominik, C., Elswijk, E., Fantei, Y., Glindemann, A., Heininger, M., Hofmann, K.-H., Hogerheijde, M., Hron, J., Jaffe, W., Kroes, G., Laun, W., Lehmitz, M., Meilland, A., Meisenheimer, K., Millour, F., Morel, S., Neumann, U., Pantin, E., Petrov, R. G., Robbe-Dubois, S., Schertl, D., Schoeller, M., Wolf, S., Zins, G., Henning, T., Stee, Ph., and Weigelt, G.

Published
2018
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38. An ab initio molecular dynamics study of D2 dissociation on CO-precovered Ru(0001).

Author

Wijzenbroek, M. and Kroes, G. J.

Abstract

In dynamics calculations of H2 dissociating on metal surfaces often clean, high-symmetry surfaces are used. Few such dynamics studies have been performed on surfaces with pre-adsorbed molecules, especially when also the motion of the surface and the adsorbate are considered. In this study, the dissociation of H2 on a carbon monoxide-covered Ru(0001) surface is considered. Ab initio molecular dynamics (AIMD) calculations are performed on this system using the PBE-vdW-DF2 functional, which accurately describes the reaction probability for H2 on Ru(0001). Using this functional, the reaction probability of H2 on the CO-covered Ru(0001) surface is found to be too low when compared to experiments. This suggests that exchange–correlation functionals that can describe the reaction of H2 on a bare metal surface are not in general able to describe the reaction of H2 on a CO-precovered surface of the same metal, with the same accuracy. However, it cannot be ruled out that the discrepancy between theory and experiment is partly due to an inhomogeneous coverage of the surface by CO in the experiments. The incorporation of the motion of the surface has only a small effect on the reaction probability. It is found that when including surface motion for this system, the size of the simulation cell can be important. Upon collision, a considerable amount of energy is transferred to the surface, causing the adsorbed CO molecules to move apart, which opens the surface for reaction. In order to obtain converged reaction probabilities with respect to the size of the simulation cell, at least a 3 × 3 simulation cell is needed, because in the smaller UGRAPHIC DISPLAY="INLINE" ID="UGT1" SRC="UGT1"/ cell the CO molecules cannot be pushed apart as only a single independent CO molecule is present, also leading to less energy exchange with the surface. [ABSTRACT FROM AUTHOR]

Published
2016
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41. An overview of the mid-infrared spectro-interferometer MATISSE: science, concept, and current status

Author

Malbet, Fabien, Creech-Eakman, Michelle J., Tuthill, Peter G., Matter, A., Lopez, B., Antonelli, P., Lehmitz, M., Bettonvil, F., Beckmann, U., Lagarde, S., Jaffe, W., Petrov, R., Berio, P., Millour, F., Robbe-Dubois, S., Glindemann, A., Bristow, P., Schoeller, M., Lanz, T., Henning, T., Weigelt, G., Heininger, M., Morel, S., Cruzalebes, P., Meisenheimer, K., Hofferbert, R., Wolf, S., Bresson, Y., Agocs, T., Allouche, F., Augereau, J.-C., Avila, G., Bailet, C., Behrend, J., van Belle, G., Berger, J.-P., van Boekel, R., Bourget, P., Brast, R., Clausse, J.-M., Connot, C., Conzelmann, R., Csepany, G., Danchi, W. C., Delbo, M., Dominik, C., van Duin, A., Elswijk, E., Fantei, Y., Finger, G., Gabasch, A., Gonté, F., Graser, U., Guitton, F., Guniat, S., De Haan, M., Haguenauer, P., Hanenburg, H., Hofmann, K.-H., Hogerheijde, M., ter Horst, R., Hron, J., Hummel, C, Isderda, J., Ives, D., Jakob, G., Jasko, A., Jolley, P., Kiraly, S., Kragt, J., Kroener, T., Kroes, G., Kuindersma, S., Labadie, L., Laun, W., Leinert, C., Lizon, J.-L., Lucuix, C., Marcotto, A., Martinache, F., Martinot-Lagarde, G., Mauclert, N., Mehrgan, L., Meilland, A., Mellein, M., Menardi, S., Merand, A., Neumann, U., Nussbaum, E., Ottogalli, S., Palsa, R., Panduro, J., Pantin, E., Percheron, I., Phan Duc, T., Pott, J.-U., Pozna, E., Roelfsema, R., Rupprecht, G., Schertl, D., Schmidt, C., Schuil, M., Spang, A., Stegmeier, J., Tromp, N., Vakili, F., Vannier, M., Wagner, K., Venema, L., and Woillez, J.

Published
2016
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42. The detector/readout-electronics assembly of the eXTP wide field monitor

Author

den Herder, Jan-Willem A., Nikzad, Shouleh, Nakazawa, Kazuhiro, Zwart, F., Tacken, R., in't Zand, J. J. M., de la Rie, R., Limpens, M., Kochanowski, C., Aitink-Kroes, G., van Baren, C., Bayer, J., Baudin, D., Ceraudo, F., Evangelista, Y., Feroci, M., Frericks, M., Gálvez, J.-L., Gevin, O., Hernanz, M., Hormaetxe, A., Laubert, P., Meuris, A., Nab, J., Neelis, J., Tenzer, C., Vogel, C., and Zampa, G.

Published
2022
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43. H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface.

Author

Muzas, A. S., del Cueto, M., Gatti, F., Somers, M. F., Kroes, G. J., Martín, F., and Díaz, C.

Subjects
*POTENTIAL energy surfaces, *DENSITY functional theory, *SURFACES (Physics), *QUANTUM theory, *DIFFRACTIVE scattering
Abstract

Grazing incidence fast molecule diffraction (GIFMD) has been recently used to study a number of surfaces, but this experimental effort has not been followed, to present, by a subsequent theoretical endeavor. Aiming at filling this gap, in this work, we have carried out GIFMD simulations for the benchmark system H2/LiF(001). To perform our study, we have built a six-dimensional potential energy surface (6D-PES) by applying a modified version of the corrugation reducing procedure (CRP) to a set of density functional theory (DFT) energies. Based on this CRP interpolated PES, we have conducted quantum dynamics calculations using both the multiconfiguration time-dependent Hartree and the time-dependent wave packet propagation methods. We have compared the results of our GIFMD simulations with available experimental spectra. From this comparison, we have uncovered a prominent role of the interaction between the quadrupole moment of H2 and the electric field associated with LiF(001) for specific incidence crystallographic directions. We show that, on the one hand, the molecule's initial rotation strongly affects its diffractive scattering and, on the other hand, the scattering is predominantly rotationally elastic over a wide range of incidence conditions typical for GIFMD experiments. [ABSTRACT FROM AUTHOR]

Published
2017
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44. Exploring surface landscapes with molecules: rotationally induced diffraction of H 2 on LiF(001) under fast grazing incidence conditions.

Author

Del Cueto M, Muzas AS, Somers MF, Kroes GJ, Díaz C, and Martín F

Abstract

Atomic diffraction by surfaces under fast grazing incidence conditions has been used for almost a decade to characterize surface properties with more accuracy than with more traditional atomic diffraction methods. From six-dimensional solutions of the time-dependent Schrödinger equation, we show that diffraction of H 2 molecules under fast grazing incidence conditions could be even more informative for the characterization of ionic surfaces, due to the large anisotropic electrostatic interaction between the quadrupole moment of the molecule and the electric field created by the ionic crystal. Using the LiF(001) surface as a benchmark, we show that fast grazing incidence diffraction of H 2 strongly depends on the initial rotational state of the molecule, while rotationally inelastic processes are irrelevant. We demonstrate that, as a result of the anisotropy of the impinging projectile, initial rotational excitation leads to an increase in intensity of high-order diffraction peaks at incidence directions that satisfy precise symmetry constraints, thus providing a more detailed information on the surface characteristics than that obtained from low-order atomic diffraction peaks under fast grazing incidence conditions. As quadrupole-ion surface potentials are expected to accurately represent the interaction between H 2 and any surface with a marked ionic character, our analysis should be of general applicability to any of such surfaces. Finally, we show that a density functional theory description of the molecule-ion surface potential catches the main features observed experimentally.

Published
2017
Full Text
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