Chemical design of boron-nitride nanotubes, nanotubes by Gaussian 5.0 version

Abstract

In this study, nano tube modular is utilized to create a graphene nano-ribbon structure with n=m=4 and a tube length of 1 nm. For the display system, export the structure to the Gaussian 5.0 version. The input data is then exported to Gaussian 09, which is used to calculate geometrical and electrical parameters, as well as adsorption energy. The ground state parameters were computed using the DFT approach, which was dependent on electron density. Higher Occupied Molecular Orbitals (HOMO) and Lower Unoccupied Molecular Orbitals (LUMO) are produced by molecular orbital energy, and the energy gap.