DFT calculation of carbon nanotubes energy and dipole moment in external electric field

This article presents an analysis of the total energy and dipole moment of open-ended carbon nanotubes in presence of external electric field. Density functional theory has been applied for modelling with hybrid functional of Becke, Lee, Yang and Parr for exchange-correlation term. The 6-31g basis set provides initial approximation. Calculations were done by quantum chemistry program Gaussian 09 with GaussView 5.0.9 visualization.