Hallmark of perfect graphene

被引：475

作者：

Duplock, EJ ^{[1
]}

Scheffler, M

Lindan, PJD

机构：

[1] Univ Kent, Sch Phys Sci, Canterbury CT2 7NR, Kent, England

[2] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

来源：

PHYSICAL REVIEW LETTERS | 2004年 / 92卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.92.225502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Using first-principles calculations we show that the adsorption of atomic hydrogen on graphene opens a substantial gap in the electronic density of states in which lies a spin-polarized gap state. This spin is quenched by the presence of a rotated C-C bond (a Stone-Wales defect) adjacent to or distant from the H atom. We explain these findings and discuss the implications for nanotubes and magnetic nanographene. Furthermore, we demonstrate that the combined effect of high curvature and a Stone-Wales defect makes H-2 chemisorption close to being thermodynamically favorable.

引用

页码：225502 / 1

页数：4

共 14 条

[1] Interaction of molecular and atomic hydrogen with (5,5) and (6,6) single-wall carbon nanotubes [J].

Arellano, JS ;

Molina, LM ;

Rubio, A ;

López, MJ ;

Alonso, JA .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (05) :2281-2288

[2] On the STM imaging contrast of graphite:: towards a "true'' atomic resolution [J].

Atamny, F ;

Spillecke, O ;

Schlögl, R .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (17) :4113-4118

[3] Defects in carbon nanotubes [J].

Charlier, JC .

ACCOUNTS OF CHEMICAL RESEARCH, 2002, 35 (12) :1063-1069

[4] In situ band gap engineering of carbon nanotubes [J].

Crespi, VH ;

Cohen, ML ;

Rubio, A .

PHYSICAL REVIEW LETTERS, 1997, 79 (11) :2093-2096

[5] Effects of hydrogen adsorption on single-wall carbon nanotubes:: Metallic hydrogen decoration -: art. no. 121401 [J].

Gülseren, O ;

Yildirim, T ;

Ciraci, S .

PHYSICAL REVIEW B, 2002, 66 (12) :1214011-1214014

[6] NEW ONE-DIMENSIONAL CONDUCTORS - GRAPHITIC MICROTUBULES [J].

HAMADA, N ;

SAWADA, S ;

OSHIYAMA, A .

PHYSICAL REVIEW LETTERS, 1992, 68 (10) :1579-1581

[7] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].

Hammer, B ;

Hansen, LB ;

Norskov, JK .

PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421

[8] Magnetic nanographite [J].

Kusakabe, K ;

Maruyama, M .

PHYSICAL REVIEW B, 2003, 67 (09) :924061-924064

[9] A hydrogen storage mechanism in single-walled carbon nanotubes [J].

Lee, SM ;

An, KH ;

Lee, YH ;

Seifert, G ;

Frauenheim, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (21) :5059-5063

[10] Atomic hydrogen adsorption on a Stone-Wales defect in graphite [J].

Letardi, S ;

Celino, M ;

Cleri, F ;

Rosato, V .

SURFACE SCIENCE, 2002, 496 (1-2) :33-38

← 1 2 →