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17. List of Contributors

Author

Achard, Jocelyn, primary, Aharonovich, Igor, additional, Anglada, Marc, additional, Babinec, Thomas, additional, Basu, Soumendra N., additional, Basu, Bikramjit, additional, Baudín, Carmen, additional, Bello, I., additional, Berdermann, Eleni, additional, Bermejo, Raul, additional, Blank, Vladimir, additional, Brazkin, Vadim, additional, Brinza, Ovidiu, additional, Chong, Y.M., additional, Cohen, Marvin L., additional, Czettl, Christoph, additional, Danzer, Robert, additional, de Portu, Goffredo, additional, Derkaoui, Nadira, additional, Drake, Eric F., additional, Einaga, Yasuaki, additional, Ettmayer, Peter, additional, Fang, Z. Zak, additional, Fantozzi, Gilbert, additional, Firstov, S.A., additional, Gadow, Rainer, additional, Gant, A.J., additional, Gee, Mark G., additional, German, Randall M., additional, Gicquel, Alix, additional, Golla, Brahma Raju, additional, Guicciardi, Stefano, additional, Hampshire, Stuart, additional, Hassouni, Khaled, additional, He, Bin, additional, Herrmann, Mathias, additional, Hird, Jonathan, additional, Irifune, Tetsuo, additional, Jewett, Thomas J., additional, Jiménez-Piqué, Emilio, additional, Kang, Shinhoo, additional, Kato, Hiromitsu, additional, Kern, Frank, additional, Klemm, Hagen, additional, Kolaska, Hans, additional, Konyashin, Igor, additional, Koopman, Mark C., additional, Krawitz, Aaron D., additional, Kriegesmann, Jochen, additional, Krueger, Anke, additional, Kulnitskiy, Boris, additional, Lay, Sabine, additional, Lee, Shuit-Tong, additional, Llanes, Luis, additional, Loh, Kian Ping, additional, Lombardi, Guillaume, additional, Lowther, John E., additional, Lyakhov, Andriy O., additional, Lyapin, Alexander, additional, Mari, Daniele, additional, Martínez-Fernández, Julián, additional, Mehrotra, Pankaj K., additional, Meijer, Jan, additional, Berger, Lutz-Michael, additional, Michau, Armelle, additional, Michotte, Claude, additional, Mingard, K.P., additional, Miranda, Rosa M., additional, Miranzo, Pilar, additional, Missiaen, Jean-Michel, additional, Mitterer, Christian, additional, Moseler, Michael, additional, Nebel, Christoph E., additional, Nowotny, Steffen, additional, Oganov, Artem R., additional, Ortner, Hugo M., additional, Osendi, Maria Isabel, additional, Pastewka, Lars, additional, Pasto, Arvid Eric, additional, Pezzagna, Sébastien, additional, Ponomarev, S.S., additional, Popov, Michail, additional, Prakash, Leo, additional, Ramírez-Rico, Joaquin, additional, Reynaud, Pascal, additional, Robertson, John, additional, Roebuck, B., additional, Rohrer, Gregory S., additional, Rond, Catherine, additional, Saâdaoui, Malika, additional, Sarin, Vinod K., additional, Schleinkofer, Uwe, additional, Schreck, Matthias, additional, Shatov, Alex V., additional, Shenderova, Olga A., additional, Silva, François, additional, Singh Gaur, Raj P., additional, Solozhenko, Vladimir L., additional, Spatzier, Jörg, additional, Sumiya, Hitoshi, additional, Tallaire, Alexandre, additional, Taniguchi, Takashi, additional, Tong, Shi Wun, additional, Torres, Yadir, additional, Turkevich, Vladimir, additional, Wang, Hongtao, additional, Wartel, Maxime, additional, Whitney, Dow, additional, Wild, Christoph, additional, Wolfe, Thomas A., additional, Wörner, Eckhard, additional, Zhang, Wenjun J., additional, and Zhu, Qiang, additional

Published
2014
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25. The Electronic Structures of Nanosystems: Calculating the Ground States of Sodium Nanoclusters and the Actuation of Carbon Nanotubes.

Author

Nagel, Wolfgang E., Jäger, Willi, Resch, Michael, Ruder, Hanns, Speith, Roland, Huber, B., Pastewka, L., Koskinen, P., and Moseler, M.

Abstract

This contribution reports large scale electronic structure calculations for two important classes of nanosystems, namely metal nanoclusters and carbon nanotubes. In the former case we focus on the ground-state structure of sodium cluster anions which is obtained by solving the Kohn-Sham equations of density functional theory (DFT) in combination with an efficient genetic optimisation algorithm. The accuracy and efficiency of this approach is reflected in the electronic density of states of the lowest lying isomer showing excellent agreement with experimental photoelectron spectra. In the case of the carbon nanotubes (CNTs), the swelling and shrinking of the CNT paper due to electron or hole injection (bond strength induced actuation) has been studied. Experimentally, the charging of the tubes is caused by a small applied voltage and it is compensated by a electrochemical double layer formed in a surounding liquid electrolyte. Here we focus on models describing a singel nanotubes and the double layer within density functional and density functional based tight-binding band structure calculations. We show that the frequently used representation of the double layer by a jellium background reveals an unphysical dependence of the CNT actuation on the size of the computational box. As an alternative a cylindrical charge compensation, not suffering of this shortcoming, is suggested. [ABSTRACT FROM AUTHOR]

Published
2007
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26. Ab Initio Simulation of Clusters: Relativistic Effects in Structure and Bonding of Noble Metal Nanoparticles.

Author

Krause, Egon, Jäger, Willi, Resch, Michael, Moseler, M., Häkkinen, H., and v. Issendorff, B.

Abstract

Resolving the atomic and electronic structures of nanoclusters represents an important preliminary for their controlled use in future nanotechnologies. Here we show through the comparison of density-functional calculations with high-resolution photoelectron spectroscopy that 1.4 nm nanoparticles of silver (negatively charged clusters of 53 to 58 atoms) are icosahedral-based structures displaying a perfect icosahedral-induced electronic shell structure for Ag55− and slightly perturbed shell structures for the neighboring cluster sizes. At variance, 55-atom gold clusters exhibit several isomeric structures of low symmetry, with a largely diminished electronic shell structure. This surprising qualitative difference is attributed to strong relativistic bonding effects in gold. [ABSTRACT FROM AUTHOR]

Published
2005
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