title: First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide.
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.
authors.affiliation: Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, CP 72570 Puebla, Pue., Mexico.
authors.forename: J J
authors.initials: JJ
authors.lastname: Hernández Rosas
authors.forename: R E
authors.initials: RE
authors.lastname: Ramírez Gutiérrez
authors.forename: A
authors.initials: A
authors.lastname: Escobedo-Morales
authors.forename: Ernesto
authors.initials: E
authors.lastname: Chigo Anota
mesh_terms: D004553:Electric Conductivity; D004583:Electrons; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D010087:Oxides / Q000737:chemistry*; D011789:Quantum Theory; D012666:Semiconductors
chemical_list: D010087:Oxides; D006108:Graphite