17 results on '"Patricia A. Thiel"'
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2. Adsorption, intercalation, diffusion, and adhesion of Cu at the 2H-MoS_{2} (0001) surface from first-principles calculations
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Yong Han, Michael C. Tringides, James W. Evans, and Patricia A. Thiel
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Physics ,QC1-999 - Abstract
Study of the adsorption of a transition metal on the surface of a layered material and the possible subsequent intercalation into that layered material is of fundamental interest and potential technological importance. In the present work, we choose the transition metal Cu as the adsorbate or intercalant and 2H-MoS_{2} as the layered material. Energetics are calculated characterizing four of the most basic surface and interfacial phenomena: adsorption, intercalation, diffusion, and adhesion. Using first-principles density functional theory (DFT), we find that intercalating a Cu atom into the van der Waals (vdW) gap below the MoS_{2} (0001) surface is 0.665 eV more favorable than adsorbing the Cu atom on top of the surface, i.e., intercalation of single Cu atoms is strongly favored thermodynamically. Also, we find that the system with adsorbed Cu is magnetic, while the system becomes nonmagnetic after the Cu atom is intercalated into the vdW gap. We obtain the diffusion barriers of the Cu atom on the surface and in the vdW gap to be 0.23 and 0.32 eV, respectively. We also obtain an adhesion energy of 0.874J/m^{2} for a Cu (111) slab bonding with a 2H-MoS_{2} (0001) slab. The DFT value of adhesion energy, as well as the gap width at the interface between the Cu and MoS_{2}, depends strongly on the choice of the functional. From our analysis on bulk properties of both MoS_{2} and Cu, we suggest that our vdW-DF2-B86R results listed above are reliable for applications, e.g., interpretation of experimental results and physical modeling of this adsorption system.
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- 2020
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3. Dy uniform film morphologies on graphene studied with SPA-LEED and STM
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Patricia A. Thiel, Michael C. Tringides, M. T. Hershberger, Myron Hupalo, M. Horn-von Hoegen, H. Hattab, and D. C. McDougall
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Materials science ,Chemie ,chemistry.chemical_element ,Nanotechnology ,02 engineering and technology ,01 natural sciences ,law.invention ,law ,0103 physical sciences ,Microelectronics ,General Materials Science ,010306 general physics ,Spintronics ,business.industry ,Graphene ,Bilayer ,General Chemistry ,Physik (inkl. Astronomie) ,021001 nanoscience & nanotechnology ,Electrical contacts ,Amorphous solid ,chemistry ,Chemical physics ,0210 nano-technology ,business ,Carbon ,Graphene nanoribbons - Abstract
The use of graphene for microelectronics and spintronic applications requires strategies for metals to wet graphene and to grow layer-by-layer. This is especially important when metals will be used as electrical contacts or as spin filters. Extensive work in the literature so far has shown that this is very challenging, since practically all metals grow 3D, with multi-height islands forming easily. Reasons for the 3D morphology are the much weaker metal carbon bond when compared to the metal cohesive energy and the role of Coulomb repulsion of the poorly screened charges at the metal graphene interface. We employed the complementary techniques of SPA-LEED and STM to study the growth of Dy on graphene. It was found that under kinetic limitations it is possible to fully cover graphene with a bilayer Dy film, by growing well below room temperature in stepwise deposition experiments. The Dy film, however, is amorphous but ways to crystallize it within the 2D morphology are possible, since long range order improves at higher growth temperature.
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- 2016
4. Nanodomains due to Phason Defects at a Quasicrystal Surface
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Thomas Duguet, Jean-Marie Dubois, Julian Ledieu, Vincent Fournée, Patricia A. Thiel, Barış Ünal, Ames Laboratory [Ames, USA], Iowa State University (ISU)-U.S. Department of Energy [Washington] (DOE), Institut Jean Lamour (IJL), and Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)
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Surface (mathematics) ,Materials science ,Condensed matter physics ,Energetic cost ,General Physics and Astronomy ,Quasicrystal ,Nanotechnology ,02 engineering and technology ,021001 nanoscience & nanotechnology ,01 natural sciences ,Surface energy ,Ames Laboratory ,law.invention ,PACS numbers: 68.35.Dv, 61.44.Br, 68.37.Ef ,law ,0103 physical sciences ,[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,Surface layer ,Phason ,Scanning tunneling microscope ,010306 general physics ,0210 nano-technology - Abstract
International audience; Among the three coexisting types of terraces found on the twofold surface of the d-Al-Cu-Co quasicrystal, nanodomains are essentially observed on the transition-metal rich ones, with a coherent interface boundary. Both clean surface and Ag growth analyses, demonstrate that nanodomain surfaces are structurally identical to one of the two other terraces, which contains 85 at. % Al. We provide evidence that the nanodomains are a manifestation of phason defects that extend downward toward the bulk, and state that nanodomains develop because the energetic cost of creating the phason is outweighed by the change in surface energy. Consequently, the formation of nanodomains involves more than just the surface layer, but is driven by surface energetics.
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- 2011
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5. Nucleation and growth of Ag islands on fivefold Al-Pd-Mn quasicrystal surfaces: Dependence of island density on temperature and flux
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James W. Evans, Amy R. Ross, Cynthia J. Jenks, Kyle Schnitzenbaumer, C. Ghosh, Thomas A. Lograsso, Vincent Fournée, Patricia A. Thiel, Barış Ünal, Iowa State University (ISU), Laboratoire de Science et Génie des Matériaux et de Métallurgie (LSG2M), and Université Henri Poincaré - Nancy 1 (UHP)-Institut National Polytechnique de Lorraine (INPL)-Centre National de la Recherche Scientifique (CNRS)
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Icosahedral symmetry ,Nucleation ,PACS number(s ): 61.44.Br, 68.55.Ac, 68.43.Jk ,Quasicrystal ,Crystal growth ,02 engineering and technology ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Molecular physics ,Electronic, Optical and Magnetic Materials ,Ames Laboratory ,law.invention ,law ,0103 physical sciences ,Potential energy surface ,Saturation (graph theory) ,[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,Scanning tunneling microscope ,010306 general physics ,0210 nano-technology - Abstract
Scanning tunneling microscopy (STM) has been used to investigate the nucleation and growth of Ag islands on the fivefold surface of an icosahedral Al-Pd-Mn quasicrystal. Analysis of the data as a function of deposition temperature, from $127\phantom{\rule{0.3em}{0ex}}\mathrm{K}\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}300\phantom{\rule{0.3em}{0ex}}\mathrm{K}$, reveals that island density is constant, while at higher temperature it decreases. To model this behavior, we first show that the potential energy surface describing bonding of Ag at various locations on the surface is complex, with a few sites acting as traps for clusters of adatoms. We then develop a rate equation model which incorporates enhanced nucleation at trap sites relative to nucleation at regular sites on terraces. It recovers the temperature dependence of the island density, plus previous flux-scaling data. Our model suggests that the critical size for both types of nucleation sites is large---corresponding to stable clusters of at least 6 Ag atoms---and that binding between atoms at trap sites is significantly stronger than at free terrace sites. The data and the model, combined, provide guidance about the conditions of temperature and flux under which saturation of trap sites can be expected. This, in turn, provides a general indicator of the conditions that may favor localized pseudomorphic growth at low coverage, here and in other systems.
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- 2007
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6. Influence of strain in Ag on Al(111) and Al on Ag(100) thin film growth
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Patricia A. Thiel, Julian Ledieu, Vincent Fournée, T. Cai, Department of Chemistry [Ames, Iowa], Iowa State University (ISU), Ames Laboratory [Ames, USA], Iowa State University (ISU)-U.S. Department of Energy [Washington] (DOE), Surface Science Research Centre, and University of Liverpool
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Materials science ,Condensed matter physics ,02 engineering and technology ,Surface finish ,021001 nanoscience & nanotechnology ,01 natural sciences ,PACS number~s!: 68.35.Gy, 68.55.2a, 68.37.Ef, 68.47.De ,Anisotropic strain ,Ames Laboratory ,law.invention ,law ,Lattice (order) ,0103 physical sciences ,[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,Partial dislocations ,Scanning tunneling microscope ,Thin film ,010306 general physics ,0210 nano-technology ,Stacking fault - Abstract
International audience; We demonstrate the influence of interfacial strain on the growth modes of Ag films on Al111, despite the small magnitude of the lattice misfit in this system. The strain is relieved by the formation of stacking fault domains bounded by Shockley partial dislocations. The growth mode and the step roughness appear to be strongly connected. Growth is three-dimensional 3D as long as the steps are straight, but switches to 2D at higher coverage when the steps become rough. Anisotropic strain relaxation and straight steps seem to be related. We also report related observations for Al deposited on Ag100.
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- 2003
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7. Surface structure of Al-Pd-Mn quasicrystals : the existence of supersaturated bulk vacancy concentrations
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Benjamin Grushko, F. Kluge, Ph. Ebert, K. Urban, M. Yurechko, Patricia A. Thiel, and T. Cai
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Auger electron spectroscopy ,Materials science ,Condensed matter physics ,Chemical physics ,Scanning electron microscope ,Vacancy defect ,Intermetallic ,Quasicrystal ,Cleavage (crystal) ,ddc:530 ,Electron spectroscopy ,Stoichiometry - Abstract
We identified the presence and chemical nature of bulk vacancies in Al-Pd-Mn quasicrystals by measuring the structure and composition of two- and fivefold cleavage surfaces of different preannealed quasicrystals subjected to postcleavage heat treatments using scanning electron microscopy and Auger electron spectroscopy. A strong dependence of the surface structure from the preannealing is observed and explained by varying concentrations of bulk vacancies. The analysis of the data shows that as-grown Al-Pd-Mn quasicrystals contain Al, Pd, and Mn vacancies in supersaturated but near stoichiometric concentrations, while long-term preannealed samples contain a much lower vacancy concentration, with a tendency to have excess Al vacancies. We found that Al and Mn vacancies are more mobile at lower temperatures than Pd vacancies, and that the diffusion of Mn vacancies is directly coupled to the mobility of Al vacancies. The results demonstrate that the evolution of the surface structure is primarily affected by bulk vacancies migrating toward the surface during heat treatments and provide a new methodology to characterize the vacancies in intermetallic alloys.
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- 2003
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8. Nucleation and growth of Ag films on a quasicrystalline AlPdMn surface
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Thomas A. Lograsso, Vincent Fournée, T. C. Cai, Amy R. Ross, Patricia A. Thiel, James W. Evans, Ames Laboratory [Ames, USA], and Iowa State University (ISU)-U.S. Department of Energy [Washington] (DOE)
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Materials science ,Icosahedral symmetry ,Nucleation ,Quasicrystal ,Nanotechnology ,02 engineering and technology ,Substrate (electronics) ,Crystal structure ,021001 nanoscience & nanotechnology ,01 natural sciences ,law.invention ,Crystal ,Crystallography ,law ,0103 physical sciences ,[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,Scanning tunneling microscope ,010306 general physics ,0210 nano-technology ,Energy (signal processing) - Abstract
Nucleation and growth of thin films of Ag on the fivefold surface of an ${\mathrm{Al}}_{72}{\mathrm{Pd}}_{19.5}{\mathrm{Mn}}_{8.5}$ icosahedral quasicrystal is studied with scanning-tunneling microscopy. For low coverages, flux-independent island nucleation is observed involving adatom capture at ``traps.'' With increasing coverage, islands start growing vertically, but then spread, and ultimately form hexagonal nanocrystals. These have fcc symmetry and pyramidlike multilayer stacking along the 〈111〉 direction. The constituent hexagonal islands have five different orientations, rotated by 2\ensuremath{\pi}/5, thus reflecting the symmetry of the substrate.
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- 2003
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9. Development and ordering of mounds during metal(100) homoepitaxy
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K. J. Caspersen, Anthony R. Layson, James W. Evans, Patricia A. Thiel, Vincent Fournée, Conrad R. Stoldt, and Iowa State University (ISU)
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Coalescence (physics) ,Materials science ,Condensed matter physics ,Nanotechnology ,02 engineering and technology ,[CHIM.MATE]Chemical Sciences/Material chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,law.invention ,Metal ,law ,Physical phenomena ,visual_art ,PACS number(s): 68.55.2a, 81.15.Aa, 68.35.Fx ,0103 physical sciences ,visual_art.visual_art_medium ,Scanning tunneling microscope ,010306 general physics ,0210 nano-technology - Abstract
Scanning-tunneling microscopy studies combined with atomistic modeling for Ag/Ag(100) homoepitaxy reveal complex growth behavior at 300 K: initial smooth growth up to \ensuremath{\sim}25 ML, where three-dimensional (3D) mounds develop from 2D islands; then an extended regime of mound steepening for \ensuremath{\sim}1000 ML producing unexpected rough growth; and finally an asymptotic regime with cooperative mound ordering and coalescence dynamics quite distinct from that in systems with up-down symmetry. The steepening regime is compressed upon lowering temperature, so while initial growth is rougher, asymptotic growth is actually smoother.
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- 2002
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10. STM study of the atomic structure of the icosahedral Al-Cu-Fe fivefold surface
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Amy R. Ross, Patricia A. Thiel, Thomas A. Lograsso, T. Cai, Vincent Fournee, The Ames Laboratory (Ameslab), and Iowa State University (ISU)-U.S. Department of Energy
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Surface (mathematics) ,Materials science ,PACS number(s): 61.44.Br, 68.35.Bs, 68.37.Ef ,Plane (geometry) ,Icosahedral symmetry ,Ultra-high vacuum ,Neutron diffraction ,Quasicrystal ,02 engineering and technology ,021001 nanoscience & nanotechnology ,01 natural sciences ,Molecular physics ,law.invention ,Ames Laboratory ,law ,0103 physical sciences ,[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,Scanning tunneling microscope ,Atomic physics ,010306 general physics ,0210 nano-technology - Abstract
International audience; We use scanning tunneling microscopy ~STM! to investigate the atomic structure of the icosahedral ~i-!Al-Cu-Fe fivefold surface in ultra high vacuum ~UHV!. Studies show that large, atomically flat terraces feature many ten-petal ‘‘flowers’’ with internal structure. The observed flower patterns can be associated with features on Al rich dense atomic planes generated from two-dimensional cuts of bulk models based on x-ray andneutron diffraction experiments. The results confirm that the fivefold surface of i-Al-Cu-Fe corresponds to a bulk-terminated plane.
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- 2002
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11. Structural aspects of the threefold surface of icosahedral Al–Pd–Mn
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Didier Rouxel, Amy R. Ross, Patricia A. Thiel, Thomas A. Lograsso, Cynthia J. Jenks, T. Cai, Institut Jean Lamour (IJL), and Université de Lorraine (UL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
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Surface (mathematics) ,Materials science ,Icosahedral symmetry ,Geometry ,02 engineering and technology ,Surface finish ,Type (model theory) ,Equilateral triangle ,01 natural sciences ,law.invention ,law ,0103 physical sciences ,Materials Chemistry ,010306 general physics ,[SDV.IB.BIO]Life Sciences [q-bio]/Bioengineering/Biomaterials ,ComputingMilieux_MISCELLANEOUS ,Quasicrystal ,Surfaces and Interfaces ,[CHIM.MATE]Chemical Sciences/Material chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Surfaces, Coatings and Films ,Faceting ,Crystallography ,[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,Scanning tunneling microscope ,0210 nano-technology - Abstract
We report the first STM study of a threefold surface of an icosahedral quasicrystal. We find that a rough, cluster-dominated structure evolves into a terrace-step morphology, with increasing temperature. The terraces display a fine structure whose long-range order is consistent with threefold symmetry. The fine structure includes small, deep holes. The steps can be very straight, serving to bound equilateral triangles (or portions thereof). These straight steps can cut directly across meandering step edges, superimposing a triangular ‘shadow’ upon the other terrace-step landscape. The data suggest that the triangles grow outward from a special type of central point. The triangles may represent the initial stages of facetting.
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- 2000
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12. Shapes of Fe nanocrystals encapsulated at the graphite surface.
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Ann Lii-Rosales, Yong Han, Scott E Julien, Olivier Pierre-Louis, Dapeng Jing, Kai-Tak Wan, Michael C Tringides, James W Evans, and Patricia A Thiel
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GRAPHITE ,SCANNING tunneling microscopy ,METAL clusters ,EDGES (Geometry) ,NANOCRYSTALS ,DENSITY functional theory - Abstract
We describe and analyze in detail the shapes of Fe islands encapsulated under the top graphene layers in graphite. Shapes are interrogated using scanning tunneling microscopy. The main outputs of the shape analysis are the slope of the graphene membrane around the perimeter of the island, and the aspect ratio of the central metal cluster. Modeling primarily uses a continuum elasticity (CE) model. As input to the CE model, we use density functional theory to calculate the surface energy of Fe, and the adhesion energies between Fe and graphene or graphite. We use the shaft-loaded blister test (SLBT) model to provide independent stretching and bending strain energies in the graphene membrane. We also introduce a model for the elastic strain in which stretching and bending are treated simultaneously. Measured side slopes agree very well with the CE model, both qualitatively and quantitatively. The fit is optimal for a graphene membrane consisting of 2–3 graphene monolayers, in agreement with experiment. Analysis of contributions to total energy shows that the side slope depends only on the properties of graphene/graphite. This reflects delamination of the graphene membrane from the underlying graphite, caused by upward pressure from the growing metal cluster. This insight leads us to evaluate the delamination geometry in the context of two related, classic models that give analytic results for the slope of a delaminated membrane. One of these, the point-loaded circular blister test model, reasonably predicts the delamination geometry at the edge of an Fe island. The aspect ratio also agrees well with the CE model in the limit of large island size, but not for small islands. Previously, we had speculated that this discrepancy was due to lack of coupling between bending and stretching in the SLBT model, but the new modeling shows that this explanation is not viable. [ABSTRACT FROM AUTHOR]
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- 2020
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13. Two‐Dimensional Phase Separation: Co-Adsorption of Hydrogen and Carbon Monoxide on the (111) Surface of Rhodium
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Ellen D. Williams, W. Henry Weinberg, Patricia A. Thiel, John T. Yates, Wolfe, Hugh C., and Landman, Uzi
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chemistry.chemical_compound ,Adsorption ,Hydrogen ,Electron diffraction ,Chemistry ,Inorganic chemistry ,Thermal desorption ,Analytical chemistry ,chemistry.chemical_element ,Mass spectrometry ,Rhodium ,Carbon monoxide - Abstract
The co‐adsorption of CO and H2 on Rh(111) at low temperature (∼ 100 K) has been studied using thermal desorption mass spectrometry (TDS) and Low‐Energy Electron Diffraction (LEED). The probability of adsorption of CO on rhodium pretreated with hydrogen has been found to decrease slowly with increasing amounts of hydrogen on the surface. In addition, the effect of surface hydrogen on the CO LEED patterns indicates segregation of hydrogen and CO. These results can be explained in terms of a strong repulsive CO–H interaction and a mobile precursor model of CO adsorption.
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- 1979
14. Reverse-engineering of graphene on metal surfaces: a case study of embedded ruthenium.
- Author
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Ann Lii-Rosales, Yong Han, Ka Man Yu, Dapeng Jing, Nathaniel Anderson, David Vaknin, Michael C Tringides, James W Evans, Michael S Altman, and Patricia A Thiel
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REVERSE engineering ,GRAPHENE ,RUTHENIUM - Abstract
Using scanning tunneling microscopy, x-ray photoelectron spectroscopy, and x-ray absorption spectroscopy, we show that Ru forms metallic nanoislands on graphite, covered by a graphene monolayer. These islands are air-stable, contain 2–4 layers of Ru, and have diameters on the order of 10 nm. To produce these nanoislands two conditions must be met during synthesis. The graphite surface must be ion-bombarded, and subsequently held at an elevated temperature (1000–1180 K) during Ru deposition. A coincidence lattice forms between the graphene overlayer and the Ru island top. Its characteristics—coincidence lattice constant, corrugation amplitude, and variation of carbon lattice appearance within the unit cell—closely resemble the well-established characteristics of single-layer graphene on the (0001) surface of bulk Ru. Quantitative analysis of the graphene lattice in relation to the coincidence lattice on the island tops show that the two-dimensional lattice constant of the underlying metal equals that of bulk Ru(0001), within experimental error. The embedded Ru islands are energetically favored over on-top (adsorbed) islands, based on density-functional-theory calculations for Ru films with 1–3 Ru layers. We propose a formation mechanism in which Ru atoms intercalate via defects that act as entry portals to the carbon galleries, followed by nucleation and growth in the galleries. In this model, high deposition temperature is necessary to prevent blockage of entry portals. [ABSTRACT FROM AUTHOR]
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- 2018
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15. Non-equilibrium growth of metal clusters on a layered material: Cu on MoS2
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Dapeng Jing, Ann Lii-Rosales, King C Lai, Qiang Li, Jaeyoun Kim, Michael C Tringides, James W Evans, and Patricia A Thiel
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scanning tunneling microscopy ,MoS2 ,growth shape ,copper ,Science ,Physics ,QC1-999 - Abstract
We use a variety of experimental techniques to characterize Cu clusters on bulk MoS _2 formed via physical vapor deposition of Cu in ultrahigh vacuum, at temperatures ranging from 300 K to 900 K. We find that large facetted clusters grow at elevated temperatures, using high Cu exposures. The cluster size distribution is bimodal, and under some conditions, large clusters are surrounded by a denuded zone. We propose that defect-mediated nucleation, and coarsening during deposition, are both operative in this system. At 780 K, a surprising type of facetted cluster emerges, and at 900 K this type predominates: pyramidal clusters with a triangular base, exposing (311) planes as side facets. This is a growth shape, rather than an equilibrium shape.
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- 2020
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16. Vibrational Spectroscopies for Adsorbed Species
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ALEXIS T. BELL, MICHAEL L. HAIR, D. L. ALLARA, P. HOLLINS, J. PRITCHARD, J. D. FEDYK, M. J. DIGNAM, R. J. BELL, R. W. ALEXANDER, C. A. WARD, B. A. MORROW, K. KLIER, L. H. DUBOIS, G. A. SOMORJAI, PATRICIA A. THIEL, W. HENRY WEINBERG, JOHN KIRTLEY, H. TAUB, ALEXIS T. BELL, MICHAEL L. HAIR, D. L. ALLARA, P. HOLLINS, J. PRITCHARD, J. D. FEDYK, M. J. DIGNAM, R. J. BELL, R. W. ALEXANDER, C. A. WARD, B. A. MORROW, K. KLIER, L. H. DUBOIS, G. A. SOMORJAI, PATRICIA A. THIEL, W. HENRY WEINBERG, JOHN KIRTLEY, and H. TAUB
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- Vibrational spectra--Congresses, Infrared spectroscopy--Congresses, Surface chemistry--Congresses
- Published
- 1980
17. Auger electron microprobe analysis of the surface of Al62Cu25.5Fe12.5 quasicrystal. First steps of oxidation
- Author
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Rouxel, Didier, Gil-Gavatz, Maud, Pigeat, Philippe, Weber, Bernard, Plaindoux, Philippe, Institut Jean Lamour (IJL), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Alan Goldman, Patricia A. Thiel, Daniel Sordelet, and Jean-Marie Dubois
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[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,ComputingMilieux_MISCELLANEOUS - Abstract
International audience
- Published
- 1997
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