密度泛函理论研究CO与Au_nMg^(-1)、Au_n^(-1)(n=1~8)团簇的相互作用  

Density Functional Study of Interaction of CO with Anion Mg-Doped Gold Clusters and Anion Gold Clusters

作　　者：王必利[1] 王慧[1] 张明[1] 何曼丽[1] 

机构地区：[1]中国人民解放军理工大学理学院,江苏南京211101

出　　处：《南京师大学报（自然科学版）》2014年第3期73-77,共5页Journal of Nanjing Normal University(Natural Science Edition)

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.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,Aun^-1,and the most stable structures of AunMg^-1,Aun^-1clusters 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^-1and Aun^-1 clusters exhibit an odd-even oscillatory behavior.

关 键 词：团簇 最稳定结构 吸附能 能隙 

分 类 号：O641[理学—物理化学]