Intermolecular self-interaction energies of magic clusters MAu_4 (M=Ti and Zr)

摘要

The magic clusters are characterized by low electron affinity and high ionization potential,and enhanced stability.Their unwillingness to either accept or donate an electron make them relatively inert,and two magic clusters are expected to interact weakly via a van der Waals-like mechanism.Recently,Ghanty et al.showed that TiAu_4 and ZrAu_4 deviate from this rule on the basis of ab initio calculations.The Becke three parameter Lee-Yang-Parr (B3LYP) and M011er-Plesset second-order perturbation theory (MP2) methods were employed in Ref.1.The authors used the (8s7p6dlf)/[6s5p3dlf],(8s7p6d)/[6s5p3d],and (8s7p6d)/[6s5p3d] valence basis sets for Ti,Zr,and Au,respectively,in the geometry optimization at the B3LYP level of theory.