Melting of icosahedral gold nanoclusters from molecular dynamics simulations
Melting of icosahedral gold nanoclusters from molecular dynamics simulations
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DOI：
10.1063/1.1917756
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发表时间：
2005-06-01
影响因子：
4.4
通讯作者：
Dellago, C
中科院分区：
文献类型：
--
作者：
Wang, YT;Teitel, S;Dellago, C
分子动力学模拟表明，大约有600-3000个原子的金团簇在液体冷却后结晶成麦凯二十面体。详细的表面分析表明，Mackay二十面体金团簇表面的切面软化，但在体熔融温度以下不会预熔。这种软化是由于顶点和边缘原子的迁移率随着温度的升高而增加，这导致层间和层内扩散，以及平均面尺寸的缩小，因此团簇的平均形状在熔化时接近球形。(c) 2005年美国物理研究所。
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. (c) 2005 American Institute of Physics.