Properties of kinetic transition networks for atomic clusters and glassy solids.
Properties of kinetic transition networks for atomic clusters and glassy solids.
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DOI：
10.1039/c7cp03346j
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发表时间：
2017-09
期刊：
影响因子：
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通讯作者：
J. W. Morgan;D. Mehta;D. Wales
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文献类型：
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作者：
J. W. Morgan;D. Mehta;D. Wales
最小值和过渡状态的数据库对应于一个网络，其中最小值表示节点，过渡状态对应于它们通过最速下降路径连接的最小值对之间的边。在这里，我们构建网络的小集群约束的莫尔斯潜在的物理相关参数的选择，在二维和三维。分析这些未加权和无向网络的属性，以检查两个特征：它们是否是小世界，其中节点之间的最短路径仅涉及少量或边缘;以及它们是否是无标度的，具有遵循幂律的度分布。小世界特征是存在的，但统计检验表明幂律不是一个很好的拟合，所以网络不是无标度的。这些集群的结果进行了比较与相应的性能的分子和原子结构的玻璃形成邻三联苯和二元Lennard-Jones。这些玻璃状系统并没有表现出小世界的特性，这表明这种行为与莫尔斯星系团的结构寻求景观有关。
A database of minima and transition states corresponds to a network where the minima represent nodes and the transition states correspond to edges between the pairs of minima they connect via steepest-descent paths. Here we construct networks for small clusters bound by the Morse potential for a selection of physically relevant parameters, in two and three dimensions. The properties of these unweighted and undirected networks are analysed to examine two features: whether they are small-world, where the shortest path between nodes involves only a small number or edges; and whether they are scale-free, having a degree distribution that follows a power law. Small-world character is present, but statistical tests show that a power law is not a good fit, so the networks are not scale-free. These results for clusters are compared with the corresponding properties for the molecular and atomic structural glass formers ortho-terphenyl and binary Lennard-Jones. These glassy systems do not show small-world properties, suggesting that such behaviour is linked to the structure-seeking landscapes of the Morse clusters.