Abstract
In this paper, an ab initio method has been employed to study the adsorption energies,electronic structures and magnetic properties of a BN sheet functionalized byan oxygen (O) atom. The adsorption process is typically exothermic, and someunusual properties can be revealed with different adsorption sites. The energygap of the BN sheet narrows due to the strong hybridization between O and BNelectronic states when the O locates above a BN bond or a nitrogen atom. Uponthe adsorption of O above a B3N3 ring or a boron atom, the electrons of theO-adsorbed BN system are polarized, which gives rise to a magnetic moment of 2.0μB. In this case, the Fermi level crosses the valence band, resulting in the O-adsorbed BNsystem being metallic. Furthermore, potential energy curve analysis shows that themagnetism and metallicity of the BN system can be modulated by the externaltemperature and pressure.
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