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Density Functional Study of AunCo (n=1~7)
Ji-xian Yang,Jian-jun Guo*,Dong Die
Author NameAffiliationE-mail
Ji-xian Yang School of Physics and Chemistry, Xihua University, Chengdu 610039, China jmst_gjj@163.com 
Jian-jun Guo* School of Physics and Chemistry, Xihua University, Chengdu 610039, China jmst_gjj@163.com 
Dong Die School of Physics and Chemistry, Xihua University, Chengdu 610039, China jmst_gjj@163.com 
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.
Key words:  Au-Co cluster, Density functional theory, Structure, Stability
FundProject:
AunCo (n=1~7)团簇的密度泛函理论研究.
杨继先,郭建军*,迭东
摘要:
用B3LYP/LanL2DZ方法,系统研究了钴掺杂金团簇AunCo (n=1~7)可能的稳定结构和最低能量异构体的相对稳定性.确定了系列低能量异构体,部分异构体的电子态具有较高的自旋多重性.计算结果表明,除n=7外AunCo (n=1~7)团簇的基态几何结构为平面结构,Au2Co为幻数团簇、具有较高的稳定性.
关键词:  Au-Co团簇,密度泛函方法,结构,稳定性
DOI:10.1088/1674-0068/23/04/409-415
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