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

J J Hernández Rosas; R E Ramírez Gutiérrez; A Escobedo-Morales; Ernesto Chigo Anota

doi:10.1007/s00894-010-0818-1

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

J Mol Model. 2011 May;17(5):1133-9. doi: 10.1007/s00894-010-0818-1. Epub 2010 Aug 3.

Authors

J J Hernández Rosas¹, R E Ramírez Gutiérrez, A Escobedo-Morales, Ernesto Chigo Anota

Affiliation

¹ Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, CP 72570 Puebla, Pue., Mexico.

PMID: 20680365
DOI: 10.1007/s00894-010-0818-1

Abstract

The electrical and chemical properties of graphene (C(24)H(12)), graphane (C(24)H(24)) and graphene oxide (C(54)H(17)+O+(OH)(3)+COOH) were studied through the density functional theory (DFT) at level of Local Density Approximation (LDA) using a model C(n)H(m) 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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Electric Conductivity*
Electrons
Graphite / chemistry*
Models, Chemical
Oxides / chemistry*
Quantum Theory
Semiconductors

Substances

Oxides
Graphite