Publishing House SB RAS:

Publishing House SB RAS:

Address of the Publishing House SB RAS:
Morskoy pr. 2, 630090 Novosibirsk, Russia



Advanced Search

Journal of Structural Chemistry

2011 year, number 5

AB INITIO CALCULATIONS OF CHEMICAL BOND PARAMETERS AND THE BAND STRUCTURE OF A TWO-DIMENSIONAL SYSTEM: GRAPHENE/MnO(001)

V. V. Ilyasov, D. A. Velikokhatskii, I. V. Ershov, I. Y. Nikiforov, T. P. Zhdanova
Keywords: band structure, chemical bond, magnetism, Fermi surface, ultrathin films, graphene, manganese monoxide
Pages: 879-890

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 discussed. Based 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.