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

Li Xinying; Wu Senfeng; Zhou Chengfang; Zhao Yongfang

doi:10.1071/CH09381

RESEARCH ARTICLE

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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 and Zhao Yongfang ^C

+ Author Affiliations

- Author Affiliations

^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

Australian Journal of Chemistry 63(3) 474-478 https://doi.org/10.1071/CH09381
Submitted: 13 July 2009 Accepted: 26 September 2009 Published: 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.

Acknowledgement

Financial support from the National Science Foundation of China under Grant No. 10947141 and 10804027 is gratefully acknowledged.

References

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

Abstract

Acknowledgement

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