期刊
JOURNAL OF CLUSTER SCIENCE
卷 23, 期 4, 页码 995-1002出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10876-012-0485-8
关键词
Structure and stability; NBO; ELF; RDG
资金
- Projects for Youth Key Teacher by Henan Province [2011GGJS-029]
The structures and stabilities of MRn (n) (+) (n = 1-3, M = Cu, Ag and Au) series at the CCSD(T) theoretical level are performed. The n = 2 systems are more stable than its neighbours. The role of the interaction is investigated using the natural bond orbital analysis, Laplacian, electron localization function and reduced density gradient analysis. The results show the intermediate character in the M-Rn interaction.
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