Density functional theory studies of carbon nanotube - Graphene nanoribbon hybrids

Abstract

Using first-principle density functional theory calculations, various junctions models constructed from (6, 0) carbon nanotube and graphene nanoribbon units via covalent linkage have been envisioned. Dipole moments, energy gaps, linking bond lengths and angles, quadrupole coupling constants are the obtained parameters. Frontier molecular orbital (FMO), molecular electrostatic potential surface (MEP) analyses and all energy calculations were performed at B3LYP/6-31G (d) level of theory. © 2013 Iranian Chemical Society.