First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties

被引：33

作者：

Vanin, M. ^{[1
]}

Gath, J. ^{[1
]}

Thygesen, K. S. ^{[1
]}

Jacobsen, K. W. ^{[1
]}

机构：

[1] Tech Univ Denmark, Ctr Atom Scale Mat Design, Dept Phys, DK-2800 Lyngby, Denmark

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 19期

关键词：

ADSORPTION;

D O I：

10.1103/PhysRevB.82.195411

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density-functional theory. We calculate the edge formation free energy of five different edge configurations passivated by H, H-2, O, O-2, N-2, CO, CO2, and H2O, respectively. In addition to the well known hydrogen passivated armchair and zigzag edges, we find the edges saturated by oxygen atoms to be particularly stable under atmospheric conditions. Saturation of the zigzag edge by oxygen leads to the formation of metallic states strictly localized on the oxygen atoms. Finally, the vibrational spectrum of the hydrogen- and oxygen-passivated ribbons are calculated and compared.

引用

页数：6

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