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

Xiuwen Zhao, Bin Qiu, Weiwei Yue, Guichao Hu, Junfeng Ren () and Xiaobo Yuan
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Xiuwen Zhao: School of Physics and Electronics, Shandong Normal University
Bin Qiu: School of Physics and Electronics, Shandong Normal University
Weiwei Yue: School of Physics and Electronics, Shandong Normal University
Guichao Hu: School of Physics and Electronics, Shandong Normal University
Junfeng Ren: School of Physics and Electronics, Shandong Normal University
Xiaobo Yuan: School of Physics and Electronics, Shandong Normal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2019, vol. 92, issue 2, 1-4

Abstract: 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. Graphical abstract

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1140/epjb/e2019-90485-3

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