Melting of icosahedral gold nanoclusters from molecular dynamics simulations.

نویسندگان

  • Yanting Wang
  • S Teitel
  • Christoph Dellago
چکیده

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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عنوان ژورنال:
  • The Journal of chemical physics

دوره 122 21  شماره 

صفحات  -

تاریخ انتشار 2005