First-principles study of nitrobenzene adsorption on graphene

被引：16
|
作者：
Dai, Zhenhong [1 ]
Zhao, Yinchang [2 ,3 ]
机构：
[1] Yantai Univ, Inst Optoelect Informat Sci & Technol, Computat Phys Lab, Yantai 264005, Peoples R China
[2] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
[3] Tsinghua Univ, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2014年 / 305卷
关键词：
Nanostructures; Ab initio calculations; Electronic structure; Surface properties; GAS; DYNAMICS;
D O I：
10.1016/j.apsusc.2014.03.096
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Based on first-principles calculations, the properties of nitrobenzene adsorption on graphene have been investigated. The results show that nitrobenzene prefers to be parallel to the plane of graphene with nitro closer to graphene than phenyl. Due to molecular adsorption, there is a doping band near Fermi energy. The adsorbed molecules will become perpendicular to the plane of graphene under a electrostatic field, and the doping band varies conspicuously with respect to Fermi energy. In addition, a 5000 steps MD is performed at T=300 K to test the stability of nitrobenzene molecules adsorbed erectly on graphene under electric field. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：382 / 385
页数：4
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