Spin polarization properties of benzene/graphene with transition metals as dopants: First principles calculations

• Published in: Applied surface science 2018-05, Vol.439, p.1158-1162
• Main Authors: Yuan, X.B., Tian, Y.L., Zhao, X.W., Yue, W.W., Hu, G.C., Ren, J.F.
• Format: Article
• Language: English
• Subjects: Density functional theory; Graphene; Molecule adsorption
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2018.01.180

•Electronic structure of benzene/graphene with transition metal dopants are studied.•Benzene molecule becomes spin polarized when the dopants are Mn and Cr.•The 3p-2d orbital couplings induce the spin polarization of the benzene molecule. First principles calculations are used to study the spin polarization properties of benzene molecule adsorbed on the graphene surface which doped with transition metals including Mn, Cr, Fe, Co, and Ni. The densities of states (DOS) of the benzene molecule can be induced to be spin split at the Fermi level only when it is adsorbed on Mn-, and Cr-doped graphene. The p-orbital of the benzene molecule will interact with the d orbital of the doped atoms, which will generate new spin coupling states and lead to obvious spin polarization of the benzene molecule. The spin-polarized density distributions as well as the differential charge density distributions of the systems also suggest that Mn-doped graphene will induce bigger spin polarization than that of Cr-doped graphene. Benzene molecule could be spin-polarized when it is adsorbed on the graphene surface with transition metal dopants, which could be a new method for researching graphene-based organic spintronic devices.