AunM(M=Ni, Pd)小团簇的稳定性与电子亲和能
Stability and Electron Affinity of Small AunM(M=Ni, Pd) Clusters
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摘要: 在相对论有效势(RECP) 近似下, 用基于密度泛函理论(B3LYP) 的从头计算方法和LANL2DZ基组, 研究了团簇AunM (M=Ni, Pd) (n=1-5) 阴离子的稳定性和电子亲和能。结果表明, AunM- (M=Ni, Pd) 团簇的能级间隙和AunNi团簇的电子亲和能都随Au原子数的增加表现出奇-偶振荡性.Abstract: The stability trend and EA of the AunM- (M=Ni, Pd) clusters with n=1-5 are investigated using the density functional method B3LYP and LANL2DZ basis set based on the approximation of relativistic effective core potentials (RECP).The results obtained show that the HOMO–LUMO gaps of AunM- (M=Ni, Pd) clusters and EA of AunNi clusters exhibit odd-even oscillations with the increase in the number of gold atoms.
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