密度泛函理论研究NO与AunMg-1、Aun-1 (n=1-8)的相互作用

本文采用密度泛函理论对NO在阴离子团簇AunMg-1、Aun-1 (n=1-8)表面的吸附做了系统研究.结果表明, 团簇AunMgNO-1、AunNO-1的基态与亚稳定结构是在团簇AunMg-1、Aun-1最低能量结构的基础上吸附NO形成,NO的吸附没有改变团簇AunMg-1、Aun-1的最低能量结构;吸附后的NO键长变长, 表明NO分子被活化,此外吸附后的NO均带负电；计算表明团簇AunMgNO-1、AunNO-1吸附能都具有奇偶振荡的现象,取值相同时，AunMgNO-1的吸附能较低，表明团簇AunNO-1掺杂Mg后稳定性降低；HOMO-LOMO能隙结果表明AuMgNO-1活性最低、总体上AunNO-1掺杂Mg原子后团簇的化学活性降低.

Density functional study of interaction of NO with anion Mg-doped Gold clusters and anion Gold clusters

The adsorption of NO on the surfaces of anion Mg-doped Gold clusters and anion Gold clusters surface has been systematically investigated by density functional theory. The results indicate that the most stable structures and the meta-stable structures of AunMgNO-1 and AunNO-1 (n=1-8) are generated with NO being adsorbed on the lowest energy structures of AunMg-1 and Aun-1,and the most stable structures of AunMg-1 and Aun-1 clusters are not changed by adsorbing NO molecule. The increased NO bond length demonstrates that the activation of the NO molecule, and all the NO are electronegative. The adsorption energy of AunMgNO-1 is lower indicating that the stability of AunNO-1 is reduced by Mg-doping, the adsorption energy of AunMg-1 and Aun-1 clusters exhibit an odd-even oscillatory behavior. The HOMO-LUMO energy gaps of show that AuMgNO-1 has the lowest activation, generally the activation of AunNO-1 will be reduced by Mg-doping.