Spin polarization properties of thiophene molecule adsorbed to the edge of zigzag graphene nanoribbon Original Research Article Synthetic Metals, Volume 226, April 2017, Pages 46-49 X.B. Yuan, M.S. Yang, Y.L. Tian, L.L. Cai, J.F. Ren
Graphical abstractSpin density distributions for the system in which thiophene molecule is edge-adsorbed to H-saturated zigzag graphene nanoribbon based on density functional theory calculations. It is clear from the figure that the thiophene molecule is spin polarized. There is charge transfer between thiophene molecule and zigzag graphene nanoribbon and this charge transfer induces the spin polarization of the molecule. The transferred charge will preferentially fill spin-splitted p orbitals in the thiophene molecule near the Fermi energy, which makes the molecule spin polarized due to the different occupations of up and down spins.

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