title: Role of Defects on Regioselectivity of Nano Pristine Graphene.
abstract: Here analytical Fukui functions based on density functional theory are applied to investigate the redox reactivity of pristine and defected graphene lattices. A carbon H-terminated graphene structure (with 96 carbon atoms) and a graphene defected surface with Stone-Wales rearrangement and double vacancy defects are used as models. Pristine sp2-hybridized, hexagonal arranged carbon atoms exhibit a symmetric reactivity. In contrast, common carbon atoms at reconstructed polygons in Stone-Wales and double vacancy graphene display large reactivity variations. The improved reactivity and the regioselectivity at defected graphene is correlated to structural changes that caused carbon-carbon bond length variations at defected zones.
authors: Departamento de Ingeniería de Proyectos, Centro Universitario de Ciencias Exactas e Ingenierías, Universidad de Guadalajara , Boulevard Marcelino García Barragán 1421, Guadalajara, Jalisco, C.P. 44430, Mexico.
authors: Gururaj
authors: G
authors: Kudur Jayaprakash
authors: Departamento de Química, Centro Universitario de Ciencias Exactas e Ingenierías, Universidad Guadalajara , Boulevard Marcelino García Barragán 1421, Guadalajara, Jalisco, C.P. 44430, Mexico.
authors: Norberto
authors: N
authors: Casillas
authors: Departamento de Ingenierías, Centro Universitario de Tonalá, Universidad Guadalajara , Av. Nuevo Periférico No. 555, Ejido San José Tatepozco, Tonalá, Jalisco, C.P. 48525, Mexico.
authors: Pablo D
authors: PD
authors: Astudillo-Sánchez
authors: Departamento de Química, Centro Universitario de Ciencias Exactas e Ingenierías, Universidad Guadalajara , Boulevard Marcelino García Barragán 1421, Guadalajara, Jalisco, C.P. 44430, Mexico.
authors: Roberto
authors: R
authors: Flores-Moreno