Ab initio study of MKr _n2+ (M = Cu, Ag, and Au, n = 1-6) clusters

摘要

Quantum chemical calculations of the structures and stabilities of the title series at the CCSD(T) theoretical level are performed. Laplacian, electron density deformation, electron localization function and reduced density gradient analysis are investigated to explore the nature of the interaction. The results show that a covalent contribution occurs in the Kr-M2+ bonding.