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
收藏
页码：91 / 95
页数：5
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