Molecular Dynamics Simulations of Nanoclusters for Improved STEM Image Simulations
نویسندگان
چکیده
منابع مشابه
Melting of icosahedral gold nanoclusters from molecular dynamics simulations.
Molecular dynamics simulations show that gold clusters with about 600-3000 atoms crystallize into a Mackay icosahedron upon cooling from the liquid. A detailed surface analysis shows that the facets on the surface of the Mackay icosahedral gold clusters soften but do not premelt below the bulk melting temperature. This softening is found to be due to the increasing mobility of vertex and edge a...
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Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and dynamic correlations reveal that significant charge transfer gives rise to large negative pressure in the oxide which dominates the positive pressure due to steric forces. As a result, aluminum moves outward and oxygen moves towards the inte...
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ژورنال
عنوان ژورنال: Microscopy and Microanalysis
سال: 2011
ISSN: 1431-9276,1435-8115
DOI: 10.1017/s1431927611005927