Theoretical Investigation of the Influence of Point Defects on the Electronic Properties of Graphanol

Abstract

This work is devoted to analyzing the graphanol sheet electronic and atomic structure using the density functional theory. The exchange-correlation energy is treated according to the local density approximation in the Perdew-Wang (LDA-PWC) formalism. The bases are numerical orbitals, DNP, which take into account polarization. The graphanol sheets are considered in the armchair model with circular shape having the chemical composition [C 54 H 18 + (OH) 4 + H 4 ]. Vacancies are investigated using the cluster [C 54−X H 18 + (OH) 4 + H 4 ; X = 1 2] and the doping effects are studied in the chemical composition [C 53 NH 18 + (OH) 4 + H 4 ]. To determine the structural stability we apply the minimum energy and non-complex vibration frequencies requirements. Results show that the structure stability of the graphanol sheets is reached when lattice defects are present, namely carbon mono and di-vacancies, with semimetal electronic characteristics and polarity in the range 4.59 and 3.89 D. In both atomic configurations partial reconstructions are obtained. In the doping by the substitution with a nitrogen atom the sheet exhibits also a semimetal behavior with high polarity but structurally non stable.

Image Target Recognition by Eliminating Fuzziness on Image and Wavelet Transformation

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