Geometry and stability of Cu(n)N (n=1-6) and Cu(3n)N(n) (n=1-5) clusters

The gradient-corrected density functional calculation is applied to search the lowest-energy configurations of Cu(n)N (n=1-6) clusters and the calculation indicated that Cu(3)N cluster is the most stable one. Based on the result, we further investigate the equilibrium geometries and stabilities of t...

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Bibliographic Details
Published in:The Journal of chemical physics 2009-11, Vol.131 (17), p.174102-174102
Main Authors: Ding, Jian-Ning, Yuan, Ning-Yi, Li, Feng, Ding, Gu-Qiao, Chen, Zhi-Gang, Chen, Xiao-Shuang, Lu, Wei
Format: Article
Language:English
Online Access:Get full text
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Summary:The gradient-corrected density functional calculation is applied to search the lowest-energy configurations of Cu(n)N (n=1-6) clusters and the calculation indicated that Cu(3)N cluster is the most stable one. Based on the result, we further investigate the equilibrium geometries and stabilities of the Cu(3n)N(n) (n=2-5) clusters. We found that in Cu(6)N(2) cluster, N atoms formed a separate N(2) molecule away from the other part of the cluster. Furthermore, it was shown that the lowest-energy configurations of Cu(3n)N(n) (n=3-5) are stable with the nitrogen atoms well separated by the copper atoms. Therefore, it can be concluded that the Cu(3)N cluster can be used as a building block for the construction of the cluster-assembled compounds.
ISSN:1089-7690
DOI:10.1063/1.3257899