Subnano Pt Particles from a First-Principles Stochastic Surface Walking Global Search
作者： Guang-Feng Wei , Zhi-Pan Liu
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摘要: Subnano transition metal particles have wide applications in chemistry. For the complexity of their potential energy surface, it has long been a great challenge for both theory and experiment to determine structure subnano clusters thus predict physiochemical properties. Here we explore configurations 35 PtN (N = 12–46) using first-principles Stochastic Surface Walking (SSW) global search. each cluster, thousands candidates are collected from parallel SSW This leads finding 20 new minima clusters, which reflects essence search revealing clusters. with N being 14, 18, 22, 27, 36, 44 higher stability than neighboring size characterized as magic number These exhibit metallic characteristics diminishing HOMO–LUMO gap, much poorer binding en...
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