原子团簇中的配位基序与大尺度结构组织
Coordination motifs and large-scale structural organization in atomic clusters
摘要：
纳米团簇的结构由于其非结晶性而难以描述，即使键合和填充约束将局部原子排列限制为仅几种类型。提出了一种从原子构型中提取配位基序的计算方法。该方法是基于第一配位壳层原子多极矩的聚类分析。通过扫描剑桥星团数据库收集的Lennard-Jones和C $_{60}$星团的基态，证明了它捕获大尺度结构特性的能力。
英文摘要：
The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract coordination motifs from sample atomic configurations. The method is based on a clustering analysis of multipole moments for atoms in the first coodination shell. Its power to capture large-scale structural properties is demonstrated by scanning through the ground state of the Lennard-Jones and C$_{60}$ clusters collected at the Cambridge Cluster Database.
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