Dissecting the interactions of noble gases with a novel CBFO3 structure

Abstract

The interactions between a novel designed CBFO₃ structure and noble gas (Ng) atoms were systematically investigated through quantum chemical simulations. Various methodologies, including natural bond orbital analysis (NBO), the quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), reduced density gradient (RDG), energy decomposition analysis (EDA), and molecular electrostatic potential (MEP) surface analysis, were employed to elucidate the nature of the interactions. The findings indicate that the bonding between the CBFO₃ structure and He–Ar is primarily mediated by partially covalent (not completely covalent) interactions and the bonding interactions with Kr and Xe are covalent, predominantly.