Structure, Electronic Properties and Interaction of MRnn +(n=1-3, M = Cu, Ag and Au) Clusters: Ab Initio Calculations

被引：1

作者：

Li Xinying ^{[1
]}

Cao Xue ^{[1
]}

Wang Yusheng ^{[2
]}

机构：

[1] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China

[2] N China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Peoples R China

来源：

JOURNAL OF CLUSTER SCIENCE | 2012年 / 23卷 / 04期

关键词：

Structure and stability; NBO; ELF; RDG; CONSISTENT BASIS-SETS; CONVERGENT BASIS-SETS; NOBLE-GAS ATOM; MICROWAVE-SPECTRA; HYPERFINE CONSTANTS; CHEMICAL-BONDS; AR; KR; XENON; XE;

D O I：

10.1007/s10876-012-0485-8

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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.

引用

页码：995 / 1002

页数：8

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