Estudo da estrutura eletrônica do grafeno e grafeno hidratado.

Abstract

With ab-initio calculations, using the Full Potential - Linearized Augmented Plane Wave (FP-LAPW) methodology, based on the formalism of Density Functional Theory (DFT), implemented in computational codes WIEN2k, we reproduce the elec- tronic properties of Graphene from its crystalline structure. We observe that the results obtained are consistent with the literature. Then, in order to manipulate these pro- perties, add hydrogen atoms and hydroxyl groups on opposite sides of its crystalline structure, using the technique known as functionalization. This Graphene, chemi- cally modified, we called hydrated Graphene. After the functionalization of Graphene, the hydrated Graphene undergoes a semimetal-insulator transition with direct gap of 3.0 eV located at the point Γ of the first Brillouin zone. According to the literature, this result is consistent and it makes it possible to open new horizons on nanoscience and nanotechnology, as in studies of DNA sequencing and in building electronic nanoscale devices smaller and more efficient.