【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.更多还原

【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.更多还原