Monte Carlo simulation of the melting behavior of Au147 cluster supported on graphite
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摘要: 采用Monte Carlo方法研究了石墨负载Au团簇的熔化行为，着重考察了载体对负载型团簇结构的影响。建立了一个正二十面体的Au团簇和AB堆积的石墨载体，通过记录每一个状态的结构来研究团簇的熔化过程。模拟结果表明，随着温度的升高，Au原子从外到内，逐层熔化，形成二维岛状结构。Au与石墨载体之间的相互作用使得Au原子单层分散在石墨表面，相互作用越强，金属原子越靠近载体。
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关键词:
- Au团簇 /
- 石墨 /
- 熔化行为 /
- Monte Carlo模拟
Abstract: The melting behavior of Au147 cluster supported on graphite and the effect of metal-substrate interaction on the cluster structure were studied by the Monte Carlo simulation. An icosahedra Au cluster and AB-stack graphite was first built, and then the melting process was investigated by recording the cluster structure of each state. The results show that the Au cluster begins to melt from exterior to interior with increasing temperature, and generates a two-dimension island structure. The strong interactions between metal and graphite can make Au atoms monolayered disperse on the graphite surface. Moreover, the enhancement of interaction can lead to a close attachment of metal atoms to the substrate.-
Key words:
- Au cluster /
- graphite /
- melting behavior /
- Monte Carlo simulation
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