First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide

被引：149
|
作者：
Hernandez Rosas, J. J. [1 ]
Ramirez Gutierrez, R. E. [2 ]
Escobedo-Morales, A. [1 ]
Chigo Anota, Ernesto [1 ]
机构：
[1] Benemerita Univ Autonoma Puebla, Fac Ingn Quim, Puebla 72570, Mexico
[2] Benemerita Univ Autonoma Puebla, Fac Ciencias Quim, Puebla 72570, Mexico
来源：
JOURNAL OF MOLECULAR MODELING | 2011年 / 17卷 / 05期
关键词：
Density functional theory; Graphane; Graphene; Graphene oxide; SOFT ACIDS; BASES PRINCIPLE; FUKUI FUNCTION; DENSITY; MOLECULES; HARD; REACTIVITY;
D O I：
10.1007/s00894-010-0818-1
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The electrical and chemical properties of graphene (C24H12), graphane (C24H24) and graphene oxide (C54H17+O+(OH)(3)+COOH) were studied through the density functional theory (DFT) at level of Local Density Approximation (LDA) using a model CnHm like. The optimized geometry, energy gap and chemical reactivity for the proposed carbon 2D models are reported. It was found that while the graphene and graphane structures have semiconductor behavior, the graphene oxide behaves as semi-metal. However, a transition from semi-mental to semiconductor is predicted if the carboxyl group (COOH) is removed from such structure. The chemically active sites are analyzed on the basis of the electrophilic Fukui functions for each structure.
引用
收藏
页码：1133 / 1139
页数：7
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