Theoretical Investigation on Structures and Stabilities of CuXenZ (n = 1–3, Z = –1, 0, +1) Clusters

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doi:10.1071/CH09381

Theoretical Investigation on Structures and Stabilities of CuXe_n ^Z (n = 1–3, Z = –1, 0, +1) Clusters

Li Xinying ^A ^D, Wu Senfeng ^B, Zhou Chengfang ^A, Zhao Yongfang ^C

^A Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, China.
^B School of Mechanical and Electrical Engineering, Xinxiang Polytechnic College, Xinxiang, 453000, China.
^C Center for Condensed Matter Science and Technology, Harbin Institute of Technology, Harbin, 150001, China.
^D Corresponding author. Email: lxying@henu.edu.cn





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Australian Journal of Chemistry 63(3) 474–478 http://dx.doi.org/10.1071/CH09381
Submitted: 13 July 2009 Accepted: 26 September 2009 Published online: 26 March 2010

Abstract

The structures and stabilities of CuXe_n ^Z (n = 1–3, Z = –1, 0, +1) cluster series at the CCSD(T) theoretical level have been investigated. Herein, it is shown that the cations are more stable and have more compact geometries than the anions and neutrals. The role of the interaction is explained using the natural bond orbital, population, and electron density analysis.