Computational study of 5d transition metal mononitrides and monoborides using density functional method

5d-metal mononitrides and monoborides viz. X-N and X-B (X = La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg) are studied using density functional method based B3LYP functional with LANL2DZ and SDD basis set. The lowest spin state, electron affinities, ionization potentials and binding energies for mononitrides and monoborides are obtained. The electronic state and electronic configuration of mononitrides and monoborides are discussed. Orbitals involved in bond formation are identified. The properties of mononitrides and monoborides are compared. It is found that 5d-metal atoms form stronger bond with nitrogen atom than the boron atom. The range of binding energy, electron affinity and ionization potential is wider for mononitrides than that for monoborides. The properties of 5d-metal mononitrides and 3d-metal mononitrides are also compared. The binding energies for the former are lower than those for the latter.