☆ 4.4 Article

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

JOURNAL OF CLUSTER SCIENCE (2012)

Journal

JOURNAL OF CLUSTER SCIENCE

Volume 23, Issue 4, Pages 995-1002

Publisher

SPRINGER/PLENUM PUBLISHERS

DOI: 10.1007/s10876-012-0485-8

Keywords

Structure and stability; NBO; ELF; RDG

Categories

Chemistry, Inorganic & Nuclear

Funding

Projects for Youth Key Teacher by Henan Province [2011GGJS-029]

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Abstract

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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