Abstract

CHIGO ANOTA, Ernesto. Análisis DFT de las propiedades electrónicas de las hojas de grafeno y de nitruro de boro dopadas. Superf. vacío [online]. 2009, vol.22, n.1, pp.19-23. ISSN 1665-3521.

We have investigated the electronic properties of graphene and boron nitride sheet coronene-like (C24H12) through the Density Functional Theory (DFT) with the functional of exchange-correlation of B3PW91 and the basis 6-31G(d). It has been calculated the optimal geometry, vibration frequencies (criterion of stability), dipolar moment, and reactivity parameters as chemical potential, hardness and electrofily index. The parameters obtained suggest that the graphene sheet shows semiconductor-like behavior despite of doping and the boron nitride sheet suffers a transformation from insulator-like to a semiconductor-like. In addition according to the parameters of chemical reactivity of these doped systems drive us better the process of physisorption.

Keywords : Coronene; Boron nitride sheet; DFT theory.

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