A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au)

Abstract

An in silico study is performed on the structure and the stability of noble gas (Ng) bound MO complexes (M = Cu, Ag, Au). To understand the stability of these Ng bound complexes, dissociation energies, dissociation enthalpy, and dissociation free energy change are computed. The stability of NgMO is also compared with that of the experimentally detected NgMX (X= F, Cl, Br). It is found that MO has lower Ng binding ability than that of MX. All the dissociation processes producing Ng and MO are endothermic in nature and for the Kr-Rn bound MO (M = Cu, Au), and Xe and Rn bound AgO cases, the corresponding dissociation processes are turned out to be endergonic in nature at standard state. The Wiberg bond indices of NgM bonds and Ng→M electron transfer gradually increase from Ar to Rn and for the same Ng they follow the order of NgAuO > NgCuO > NgAgO. Energy decomposition analysis shows that the NgM bonds in NgMO are partly covalent and partly electrostatic in nature. Electron density analysis further highlights the partial covalent character in NgM bonds