金纳米团簇冻结过程中二十面体结构的形成：表面诱导机制
Formation of an Icosahedral Structure during the Freezing of Gold Nanoclusters: Surface-Induced Mechanism
摘要：
采用基于半经验嵌入原子方法的分子动力学模拟研究了金纳米团簇的冻结行为。对金纳米团簇的研究表明，在冻结后，形成了具有五重对称性的有序纳米表面，内部原子保持在无序状态。进一步降低温度诱导纳米结晶的内部原子进行从表面到核心区域，最终导致一个二十面体结构。这些动力学过程解释了为什么二十面体团簇结构是占主导地位的，尽管它的能量亚稳性。
英文摘要：
The freezing behavior of gold nanoclusters was studied by employing molecular dynamics simulations based on a semi-empirical embedded-atom method. Investigations of the gold nanoclusters revealed that, just after freezing, ordered nano-surfaces with a fivefold symmetry were formed with interior atoms remaining in the disordered state. Further lowering of temperatures induced nano-crystallization of the interior atoms that proceeded from the surface towards the core region, finally leading to an icosahedral structure. These dynamic processes explain why the icosahedral cluster structure is dominantly formed in spite of its energetic metastability.
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