[1]王必利,王 慧,张 明,等.密度泛函理论研究CO与AunMg-1、Au-1n(n=1～8)团簇的相互作用[J].南京师大学报(自然科学版),2014,37(03):73.
　Wang Bili,Wang Hui,Zhang Ming,et al.Density Functional Study of Interaction of CO with AnionMg-Doped Gold Clusters and Anion Gold Clusters[J].Journal of Nanjing Normal University(Natural Science Edition),2014,37(03):73.
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密度泛函理论研究CO与AunMg-1、Au-1n(n=1～8)团簇的相互作用()
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第37卷
期数:
2014年03期
页码:
73
栏目:
化学
出版日期:
2014-09-30

文章信息/Info

Title:
Density Functional Study of Interaction of CO with AnionMg-Doped Gold Clusters and Anion Gold Clusters
作者:
王必利; 王 慧; 张 明; 何曼丽
中国人民解放军理工大学理学院,江苏 南京 211101
Author(s):
Wang Bili; Wang Hui; Zhang Ming; He Manli
Institute of Science,PLA University of Science and Technology,Nanjing 211101,China
关键词:
团簇; 最稳定结构; 吸附能; 能隙
Keywords:
cluster; the most stable structure; adsorption energy; energy gap
分类号:
O641
文献标志码:
A
摘要:
采用密度泛函理论对CO在阴离子团簇AunMg-1、Au-1n(n=1～8)表面的吸附做了系统研究.结果表明,AunMgCO-1、AunCO-1团簇的最稳定结构是在团簇AunMg-1、Au-1n最低能量结构的基础上吸附CO形成,CO的吸附没有改变团簇AunMg-1、Au-1n的最低能量结构; 吸附后的CO键长变长,表明CO分子被活化; n取值相同时,AunMgCO-1的吸附能较低,表明AunCO-1团簇掺杂Mg后稳定性降低; HOMO-LOMO能隙结果表明AunMgCO-1、AunCO-1团簇能隙都具有奇偶振荡的现象.
Abstract:
The adsorption of CO on anion Mg-doped Gold clusters and anion Gold clusters surfaces has been systematically investigated by density functional theory.The result indicates that the most stable structures of AunMgCO-1,AunCO-1(n=1-8)are generated with CO being adsorbed on the lowest energy structures of AunMg-1,Au-1n,and the most stable structures of AunMg-1,Au-1n clusters are not changed by adsorbing CO molecule.The increased CO bond length demonstrates the activation of the CO molecule.The adsorption energy of AunMgCO-1 is lower indicates the stability of AunCO-1 is enhanced by Mg-doped.The HOMO-LUMO energy gaps of AunMg-1 and Au-1n clusters exhibit an odd-even oscillatory behavior.

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备注/Memo

备注/Memo:
收稿日期:2013-08-31.
通讯联系人:王必利,讲师,研究方向:分子模拟.E-mail:wbl1980@qq.com
更新日期/Last Update: 2014-09-30