期刊
JOURNAL OF CLUSTER SCIENCE
卷 25, 期 4, 页码 1121-1135出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10876-014-0694-4
关键词
Interaction; Electron density property; Covalent; Structure and stability
资金
- Program for Innovative Research Team (in Science and Technology) in University of Henan Province [13IRTSTHN017]
- Projects for Youth Key Teacher by Henan Province [2011GGJS-029]
Quantum chemical calculations of the structures, stabilities and interactions of the AuRn (n) (2+) (n = 1-6) series at the CCSD(T) theoretical level are performed. The analyses of binding energies and average binding energies indicate that the n = 1 and 2 systems are more stable than its neighbors. Topological analysis of the natural bond orbital, electron density deformation, integrated charge transfer, bond critical point properties, electron localization function, reduced density gradient analysis are performed to explore the nature of the interaction. The results show that the present Rn-Au2+ interactions belong the covalent type for n = 1 and 2 systems and fall into intermediate interaction type with a pronounced covalent character for the others.
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