Hydrogenation and dehydrogenation of graphite (0001) surface: a density functional theory study

被引：32

作者：

Allouche, A

Jelea, A

Marinelli, F

Ferro, Y

机构：

[1] UMR N6633, F-13397 Marseille 20, France

[2] CEA, DRFC, DSM, EURATOM Assoc, F-13108 St Paul Les Durance, France

来源：

PHYSICA SCRIPTA | 2006年 / T124卷

关键词：

D O I：

10.1088/0031-8949/2006/T124/018

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The adsorption of hydrogen atoms on the (0001) basal plane of graphite is studied using periodic first principle density functional formalism. A model structure for the hydrogen-saturated surface is proposed according to the periodic boundary conditions. Quantum molecular dynamics using the Nose-Hoover thermostat is carried on to study the saturated surface dehydrogenation by atomic oxygen at a temperature of 300 K.

引用

页码：91 / 95

页数：5

共 24 条

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