Coordination motifs and large-scale structural organization in atomic clusters
Coordination motifs and large-scale structural organization in atomic clusters
复制标题
原子簇中的配位基序和大规模结构组织
DOI：
10.1103/physrevb.79.045402
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
Lei
中科院分区：
文献类型：
--
作者：
Zhu Yang;Lei
由于纳米团簇的非结晶性，其结构很难描述，尽管成键和堆积限制将局部原子排列限制在只有几种类型。提出了一种从原子构型样本中提取配位基元的计算方案。该方法基于对第一配位壳层中原子的多极矩的聚类分析。通过扫描收集在剑桥星系团数据库中的Lennard-Jones和C$60}$团簇的基态，展示了它捕捉大规模结构性质的能力。
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.