Interaction between coinage metal cations M(II) and Xe: CCSD(T) study of MXen 2+(M = Cu, Ag, and Au, n = 1-6).

Quantum chemical calculations of the structures, stabilities, and interactions of the title series at the coupled-cluster single double triple theoretical level are performed. The n = 2 systems are more stable than its neighbors. Topological analysis of the Laplacian, electron density deformation, electron localization function, bond critical point properties, and reduced density gradient analysis are performed to explore the nature of the interaction. The results show that a covalent contribution occurs in the Xe-M(2+) intermediate interaction.