Computer Modelling of One‐Electron Density of States for Carbon and Boron Nitride Nanotubes

The computer program has been developed to calculate numerically one‐electron density of states (DOS) for single‐wall carbon and boron nitride nanotubes. The result has been obtained by numerical integration of dispersion curves of hexagonal graphite and boron nitride. The allowed values of wave vector have been derived using “zone folding” model. The Monte‐Carlo numerical integration method was used. The DOS parameters calculated for different nanotubes, including chiral ones, corresponded well the data published. Experimentally, DOS parameters have been estimated for tubes geometries corresponding to dominating “breathing” modes in Raman spectra registered under different laser excitation energies. The calculated and experimentally observed values of resonance energies have coincided well. One‐electron DOS for boron nitride nanotubes of different geometry have been calculated. Due to a big gap value in boron nitride no metallic nanotubes have been revealed.