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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： EI、PubMed、SCIE、Scopus

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.