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Geometry and stability of CunN (n=1–6) and Cu3nNn (n=1–5) clusters

J. Chem. Phys. 131, 174102 (2009); doi:10.1063/1.3257899

Published 2 November 2009

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Jian-Ning Ding,1,2,3 Ning-Yi Yuan,1,3,4 Feng Li,1 Gu-Qiao Ding,1 Zhi-Gang Chen,1 Xiao-Shuang Chen,4 and Wei Lu4
1Center for Low-Dimensional Materials, Micro-Nano Devices and System, Jiangsu Polytechnic University, 1 Ge Hu Road, Changzhou, Jiangsu 213164, China
2Center for Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China
3Key Laboratory of New Energy Source, Changzhou 213164, China
4National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, Shanghai 200083, China
The gradient-corrected density functional calculation is applied to search the lowest-energy configurations of CunN (n=1–6) clusters and the calculation indicated that Cu3N cluster is the most stable one. Based on the result, we further investigate the equilibrium geometries and stabilities of the Cu3nNn (n=2–5) clusters. We found that in Cu6N2 cluster, N atoms formed a separate N2 molecule away from the other part of the cluster. Furthermore, it was shown that the lowest-energy configurations of Cu3nNn (n=3–5) are stable with the nitrogen atoms well separated by the copper atoms. Therefore, it can be concluded that the Cu3N cluster can be used as a building block for the construction of the cluster-assembled compounds. ©2009 American Institute of Physics
History: Received 26 June 2009; accepted 12 October 2009; published 2 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174102/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.15.Bh
    General molecular conformation and symmetry; stereochemistry
  • 31.15.bw
    Coupled-cluster theory
  • 31.15.es
    Applications of density-functional theory (atoms and molecules)
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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