Regular Article

Spontaneous spin polarization of methanol molecule adsorbed on B- or N-doped graphene: first-principles calculations

¹ School of Physics and Electronics, Shandong Normal University, Jinan 250014, P.R. China
² Institute of Materials and Clean Energy, Shandong Normal University, Jinan 250014, P.R. China

^a e-mail: renjf@sdnu.edu.cn

Received: 2 August 2018
Received in final form: 22 December 2018
Published online: 18 February 2019

Abstract

Methanol molecule could be spontaneously spin polarized when it is adsorbed on graphene surface with B or N atoms even there is no magnetic elements in the whole systems. The p-orbital couplings between the methanol molecule and the graphene generate new spin coupling states, and the transferred charge from the graphene to the molecule will fill these spin nondegenerate states, which leads to obvious spontaneous spin polarization of the methanol molecule. Spin polarization of the methanol molecule will be the biggest when it is adsorbed on the top site of the graphene surface with N acting as anchor.