3 research outputs found
Ab-initio structural, elastic, and vibrational properties of carbon nanotubes
A study based on ab initio calculations is presented on the estructural,
elastic, and vibrational properties of single-wall carbon nanotubes with
different radii and chiralities. We use SIESTA, an implementation of
pseudopotential-density-functional theory which allows calculations on systems
with a large number of atoms per cell. Different quantities like bond
distances, Young moduli, Poisson ratio and the frequencies of different phonon
branches are monitored versus tube radius. The validity of expectations based
on graphite is explored down to small radii, where some deviations appear
related to the curvature effects. For the phonon spectra, the results are
compared with the predictions of the simple zone-folding approximation. Except
for the known defficiencies of this approximation in the low-frequency
vibrational regions, it offers quite accurate results, even for relatively
small radii.Comment: 13 pages, 7 figures, submitted to Phys. Rev. B (11 Nov. 98