Melting of icosahedral gold nanoclusters from molecular dynamics simulations

Details Melting of icosahedral gold nanoclusters from molecular dynamics simulations Melting of icosahedral gold nanoclusters from molecular dynamics simulations

2004-08-20

arxiv.org/abs/cond-mat/0408458v1

J. Chem. Phys. 122, 214722 (2005)

Physics

Condensed Matter

Materials Science

40 pages, 27 figures

Scientific paper

10.1063/1.1917756

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 atoms with temperature, which leads to inter-layer and intra-layer diffusion, and a shrinkage of the average facet size, so that the average shape of the cluster is nearly spherical at melting.

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