Ab initio study of field emission current density of carbon nanotube

The article presents an analysis of the emission characteristics open carbon nanotube (chirality (5, 5)), in particular, the function of the current density field electron emission. Unique electrical and mechanical properties of nanotubes make them attractive for use as field emitters. Problem is solved by the density functional theory, which for the exchange-correlation term was used the hybrid functional Becke, Lee, Yang and Parr. The basis set is formed by Slater orbitals, approximated by primitive Gaussian functions. The coefficients of the basis functions satisfying the minimum total energy allow to obtain the wave function of the system, and, consequently, the current density emission. The calculations were done by quantum chemistry program Gaussian 09 with GaussView 5.0.9 visualization.