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

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 C...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2009-11, Vol.131 (17)
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
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3257899