期刊
CHEMICAL PHYSICS LETTERS
卷 485, 期 1-3, 页码 26-30出版社
ELSEVIER
DOI: 10.1016/j.cplett.2009.12.019
关键词
-
资金
- Undergraduate Innovative Research [081014115]
- Ministry of Education of China [NCET-060281]
Lowest-energy structures of odd-sized cationic P-2m+1(+) (m = 1-12) clusters have been determined from first-principles simulated annealing followed by more accurate geometry optimization within the framework of density functional theory. For P-n(+) with n > 11, the current global minimum structures are more favorable than those previously reported ones. A structural motif based on P-7, P-8, P-9, and P-10 building blocks and P-2 bridge was revealed for the medium-sized P-n(+) clusters. (C) 2009 Elsevier B. V. All rights reserved.
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