Spin polarization properties of benzene/graphene with transition metals as dopants: First principles calculations
Autor: | Y.L. Tian, W.W. Yue, Xiaobo Yuan, Junfeng Ren, X.W. Zhao, G.C. Hu |
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Rok vydání: | 2018 |
Předmět: |
Materials science
General Physics and Astronomy 02 engineering and technology 01 natural sciences law.invention Condensed Matter::Materials Science symbols.namesake Transition metal law Condensed Matter::Superconductivity 0103 physical sciences Physics::Atomic and Molecular Clusters Physics::Chemical Physics Spin (physics) 010302 applied physics Spin polarization Spintronics Graphene Fermi level Charge density Surfaces and Interfaces General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Surfaces Coatings and Films Chemical physics symbols Condensed Matter::Strongly Correlated Electrons Density functional theory 0210 nano-technology |
Zdroj: | Applied Surface Science. 439:1158-1162 |
ISSN: | 0169-4332 |
DOI: | 10.1016/j.apsusc.2018.01.180 |
Popis: | 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. |
Databáze: | OpenAIRE |
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