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

被引：0

作者：

Ilyasov, V. V. ^{[1
]}

Velikokhatskii, D. A. ^{[1
]}

Ershov, I. V. ^{[1
]}

Nikiforov, I. Ya ^{[1
]}

Zhdanova, T. P. ^{[1
]}

机构：

[1] Don State Tech Univ, Rostov Na Donu, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2011年 / 52卷 / 05期

关键词：

band structure; chemical bond; magnetism; Fermi surface; ultrathin films; graphene; manganese monoxide; THIN MNO; GRAPHENE; PHASE; FILMS; INJECTION; GROWTH; CARBON; GAS;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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.

引用

页码：849 / 860

页数：12

共 68 条

[1] Structural and magnetic properties of epitaxial Fe/CoO bilayers on Ag(001) [J].