Melting and equilibrium shape of icosahedral gold nanoparticles
نویسندگان
چکیده
منابع مشابه
Melting and Equilibrium Shape of Icosahedral Gold Nanoparticles
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that the surface of the cluster does not pre-melt, but rather remains ordered up to the melting Tm. However the increasing mobility of vertex and edge atoms significantl...
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Investigations of the melting of gold nanocrystalline clusters, using molecular dynamics simulations, reveal that at elevated temperatures the melting process is punctuated by solid-to-solid structural transformations from the low-temperature optimal structures (a truncated octahedron for Au459, and a truncated decahedron for Au146) to icosahedral structures, occurring as precursors to the melt...
متن کاملMelting 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...
متن کاملMelting of Mackay icosahedral gold clusters from molecular dynamics simulations
Molecular dynamics simulations show that liquid gold clusters with about 500 5000 atoms crystalize to a Mackay icosahedron upon a certain cooling procedure. Detailed surface analysis shows that the facets of the Mackay icosahedral gold clusters do not premelt, but that the surface softens below the bulk melting temperature. We owe this softening to the increasing mobility of vertex and edge ato...
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The adsorption of thiolates on Au surfaces employing density-functional-theory calculations has been studied. The dissociative chemisorption of dimethyl disulfide (CH(3)S-SCH(3)) on 14 different Au(hkl) is used as a model system. We discuss trends on adsorption energies, bond lengths, and bond angles as the surface structure changes, considering every possible Au(hkl) with h, k, l ≤ 3 plus the ...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2004
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2004.06.139