Abstract

GOMEZ MUNOZ, C. L.; HERNANDEZ COCOLETZI, H.  and  CHIGO ANOTA, E.. Caracterización ab-initio de las propiedades electrónicas de fragmentos de nanotubos de nitruro de boro con quiralidad (6,0) y (6,6). Superf. vacío [online]. 2009, vol.22, n.3, pp.24-28. ISSN 1665-3521.

Physicochemical and electronic properties of (6,0) and (6,6) BN nanotubes were calculated. The analysis consisted in optimizing the bond and angle length, using the Density Functional Theory (DFT) employing the B3PW91 as the exchange-correlation functional, STO-3G atomic basis and the CEP-4Gpseudopotential. Then, the chemical reactivity parameters, the heat capacity, the entropy, the dipolar moment, the molecular density of states and the infrared spectrum were obtained. Our results are in good agreement with those of the literature. Both nanotubes remain their semiconductor character.

Keywords : Nanotubes; nitrides; density functional theory.

        · abstract in Spanish     · text in Spanish     · Spanish ( pdf )