Tight-binding model for carbon nanotubes from ab initio calculations

Here we present a parametrized tight-binding (TB) model to calculate the band structure of single-wall carbon nanotubes (SWNTs). On the basis of ab initio calculations we fit the band structure of nanotubes of different radii with results obtained with an orthogonal TB model to third neighbors, which includes the effects of orbital hybridization by means of a reduced set of parameters. The functional form for the dependence of these parameters on the radius of the tubes can be used to interpolate appropriate TB parameters for different SWNTs and to study the effects of curvature on their electronic properties. Additionally, we have shown that the model gives an appropriate description of the optical spectra of SWNTs, which can be useful for a proper assignation of SWNTs` specific chirality from optical absorption experiments.

Comisión Nacional de Investigación Científica y Tecnológica (CONICYT) - Chile

CONICYT/Programa Bicentenario de Ciencia y Tecnologia (CENAVA)[ACT27]

UTFSM

UTFSM

Fondecyt[1061237]

Fondo Nacional de Desarrollo Científico y Tecnológico (FONDECYT) - Chile

AGCI

AGCI

CONICYT

Comisión Nacional de Investigación Científica y Tecnológica (CONICYT) - Chile