Affiliations: Laboratorio de Física de Metales, Departamento de Física, Escuela de Ciencias, Universidad de Oriente, Cumaná, Venezuela | [x] Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela | [y] Departamento de Química, Instituto Universitario de Tecnología FRP, Caracas, Venezuela
Correspondence:
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Corresponding author: S. Dasilva, Laboratorio de Física de Metales, Departamento de Física, Escuela de Ciencias, Universidad de Oriente, Apartado Postal 245, Cumaná, Venezuela. E-mail: dasilva_ventus@yahoo.com.
Abstract: The structure graphene has a semiconductor character, however this property can be modified by the incorporation of defects produced by desorption of carbon atoms or adsorption on the surface metals. Therefore has an importance in areas of catalysis, new generations of batteries and nanoelectronics. This work was done through a theoretical study of graphene with defects and its variation in the electrical conduction. The optimized circumcoronene formed the basis for the molecules with vacancies and doped with transition metals: Fe and Cu. Calculations were made using the B3PW91 hybrid functional theory of the density and the LANL2DZ basis set. In all forms is calculated NBO electrical charges, energy gap value, geometric parameters, electrostatic potential to the last occupied molecular orbital and determined the stability of the structures by adsorption energies for metals and the desorption for vacancy defects. All structures showed a decreasing in the gap compared to the pristine and depend on their position and the capacities of graphene in stabilize the imperfection.
