PNNL

Abstract

In this paper, ab initio method has been employed to study the adsorption energies, electronic structures and magnetic properties of a BN sheet functionalized by oxygen (O) atom. The adsorption process is typically exothermic, and some unusual properties can be revealed with different adsorption sites. The energy gap of BN sheet narrows due to the strong hybridization between O and BN electronic states when O locates above a BN bond or a nitrogen atom. Upon the adsorption of O above a B3N3 ring or a boron atom, the electrons of O-adsorbed BN system are polarized, which gives rise to the magnetic moment of 2.0 µB. In this case, Fermi level crosses the valence band, resulting the O-adsorbed BN system to be metallic. Furthermore, potential energy curves analysis shows that the magnetism and matellic of BN system can be modulated by the external temperature and pressure.