期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 114, 期 37, 页码 9969-9972出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp1018873
关键词
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资金
- NSF [CHE-0716718]
- Institute for Functional Nanomaterials [0701525]
- U.S. Environmental Protection Agency (EPA) [RD-83385601]
- National Science Foundation
- [NCET-060281]
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.
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