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 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.

• Publication year

  2004

• Venue

  Journal of Chemical Physics

• Publication date

  2004-08-20

• Fields of study

  Medicine, Materials Science, Physics

• Identifiers
  DOI 10.1063/1.1917756arXiv cond-mat/0408458PMID 15974777
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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