First-Principles Study of the Electronic Properties and Relative Stabilities for the Single- and Double-Walled 'Zig-Zag' Carbon Nanotubes

摘要

In this paper we represent the results of ab initio computer modeling of electronic dispersion curves for the single- and double-walled "zig-zag" carbon nanotubes. The density functional theory with a pseudopotential method has been used for calculations. The differences in electronic structure for single- and double-walled nanotubes were analyzed and the dispersion curve splitting for double-walled tubes has been confirmed. It could be explained by the formation of new electronic states due a complication of the double-walled nanotube's geometry. Also we have investigated the relative stabilities of our carbon nanotubes and found that a stability of thin nanotubes is increased while their diameter is increased and decreased with the number of atoms in the unit cell. So, the single-walled tubes are more stable than the double-walled ones and are less stable than a bulk graphite. All our results are in good agreement with the previously published theoretical and experimental data.