Coordination of noble gases by alkali‐metal‐like superatom cationBe3B+

Abstract

AbstractQuantum chemical calculations were carried out to investigate the noble gas binding ability of Be3B+cluster. Calculations reveal that heavier noble gas atoms (ArXe) form stable complexes with this cluster. Detailed bonding analyses reveal that the noble gas atoms act as donor fragment in the formation of Ng → Be donor–acceptor bonds. Three noble gas atoms can consecutively form bonds with the Be atom of the Be3B+cluster.