<Emphasis Type="Italic">Ab initio</Emphasis> calculations of chemical bond parameters and the band structure of a two-dimensional system: Graphene/MnO(001) |
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Authors: | V V Ilyasov D A Velikokhatskii I V Ershov I Ya Nikiforov T P Zhdanova |
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Institution: | 1.Don State Technical University,Rostov-on-Don,Russia |
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Abstract: | The results of the DFT studies of the band structure, Fermi surface, and chemical bond in ultrathin graphene/MnO(001) and
MnO(001) films are presented, and the features of the interatomic interactions at the initial stage of the growth of graphene
islands on the manganese oxide surface are considered. The features of spin state in the valence band and at the Fermi level
in these systems are discussed. The magnetic moment on the Mn atom is estimated, and the effect of spin polarization on oxygen
and carbon atoms is found. Their nature is discussedBased on the structural energy calculations of 2D graphene/MnO(001) and
2D MnO(001), the stability of the systems is established, and the chemical bond energy is determined. |
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