Donor-acceptor complexes of a new beryllium-carbon superatom cluster with noble gases

Abstract

Quantum chemical calculations were carried out to investigate the ability and potential of the newly designed Be₃C₂H₂ cluster to absorb noble gases (Ng) He, Ne, Ar, Kr, and Xe and form complexes with them. Calculations of electronic structures for these complexes were performed at the computational level M06-2X/def2-TZVP and quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), Laplacian plot of electron density, color-filled reduced density gradient (RDG) techniques were used to evaluate the various electronic parameters of the complexes. Be atoms are connected to C atoms in Be₃C₂H₂ structure and the frontier molecular orbital’s profile shows the placement of LUMO lobes on Be atoms. The interaction of noble gases with the Be₃C₂H₂ structure is done from these sites and through non-covalent or slightly covalent interactions. Calculations showed that from He to Xe, as noble gases become heavier, the values of binding energies per noble gas atom (˂E_b˃) increase. The performed analyses show the presence of non-covalent inter-fragment interaction in the complexes. The obtained results show the high capacity of the newly designed Be₃C₂H₂ structure in absorbing noble gases.