Noble gas decorated planar tetracoordinate oxygen

Abstract

Among planar tetracoordinate atoms, planar tetracoordinate oxygen atoms (ptO) are rare. The present study establishes the first example of noble gas supported planar tetracoordinate oxygen atoms (ptO). High level ab initio calculations indicate that He and Ne form perfect square planar D_4h ptO structures as the global minimum. Detailed electronic structure analyses reveal that the central oxygen atom is bonded through strong covalent interactions. The present finding illustrates the ability of noble gas atoms in stabilizing planar tetracoordinate oxygen atoms and will advance the understanding of unconventional chemical bonding involving oxygen.