Density Functional Study of AunCo (n=1～7)
- Received Date: 2010-03-04
Abstract: Cobalt-doped gold clusters AunCo (n=1～7) are systematically investigated for the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers using density-functional theory at B3LYP/LanL2DZ level. Several low-lying isomers were deter-mined, and many of them are in electronic configurations with a high spin multiplicity. The results indicate that the ground-state AunCo (n=1～7) clusters adopt a planar structure except for n=7. The stability trend of the AunCo (n=1～7) clusters shows that the Au2Co clusters are magic cluster with high stability.
|Citation:||Ji-xian Yang, Jian-jun Guo, Dong Die. Density Functional Study of AunCo (n=1～7)[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 409-415. doi: 10.1088/1674-0068/23/04/409-415|