Spodium bonding with noble gas atoms

Abstract

The nature of the bonding between a neutral group 12 member (Zn₃, Cd₃ and Hg₃) ring and a noble gas atom was explored using quantum chemical simulations. Natural bond orbital, quantum theory of atoms in molecules, symmetry-adapted perturbation theory, and molecular electrostatic potential surface analysis were also used to investigate the type of interaction between the noble gas atom and the metal rings (Zn₃, Cd₃ and Hg₃). The Zn₃, Cd₃ and Hg₃ rings are bonded to the noble gas through non-covalent interactions, which was revealed by the non-covalent interaction index. Additionally, energy decomposition analysis reveals that dispersion energy is the key factor in stabilizing these systems.