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发布时间：2019-03-09

论文类型：期刊论文

发表时间：2010-09-23

发表刊物：JOURNAL OF PHYSICAL CHEMISTRY A

收录刊物：Scopus、SCIE、PubMed、EI

卷号：114

期号：37

页面范围：9969-9972

ISSN号：1089-5639

摘要：Unbiased search on the potential energy surface of medium-sized boron clusters, with B-80, B-74, and B-68 as representatives, was carried out using simulated annealing incorporated with first-principles molecular dynamics. These boron clusters thermodynamically prefer the B-12-centered core shell structures, which resemble the fragment of bulk boron solids. Though these core shell clusters lack a descriptive symmetry and may not be the true global minima, the core-shell B-80 is about 25 meV/atom lower in energy than the widely assumed highly stable "magic" B-80 fullerene. The electronic states and photoelectron spectra of these clusters are closely correlated to the structural motif, which may be helpful for detecting the cluster configurations in experiments.