Geometry and stability of Cu n N ( n = 1 - 6 ) and Cu 3 n 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 stabilitie...

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Published in:The Journal of chemical physics 2009-11, Vol.131 (17), p.174102-174102-6
Main Authors: Ding, Jian-Ning, Yuan, Ning-Yi, Li, Feng, Ding, Gu-Qiao, Chen, Zhi-Gang, Chen, Xiao-Shuang, Lu, Wei
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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 3 n 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 3 n 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:0021-9606
1089-7690
DOI:10.1063/1.3257899