Atomic Simulations of (8,0)CNT-Graphene by SCC-DFTB Algorithm

Abstract

Self-consistent density functional tight binding (SCC-DFTB) approaches were used to study optimized structures, energy, differential charge density, and Mülliken populations for the (8,0) carbon nanotubes (CNTs) connected to the graphene having different topology defects. Based on the calculations, nine seamless (8,0)CNT-graphenes were selected. For these connected systems, geometric configurations of the graphene and nanotubes were characterized, and the nearest neighbor length of C-C atoms and average length were obtained. The intrinsic energy, energy gap, and chemical potential were analyzed, and they presented apparent differences for different connection modes. Differential charge densities of these connection modes were analyzed to present covalent bonds between the atoms. We have also thoroughly analyzed the Mülliken charge transfer among the C atoms at the junctions.