Density functional theory studies of carbon nanotube—graphene nanoribbon hybrids
作者： Akbar Omidvar , Nasser L. Hadipour
DOI: 10.1007/S13738-013-0262-0
关键词: Molecular physics 、 Graphene 、 Molecular orbital 、 Materials science 、 Covalent bond 、 Quadrupole 、 Dipole 、 Carbon nanotube 、 Density functional theory 、 Computational chemistry 、 Bond length 、 General chemistry
摘要: 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 angles, quadrupole coupling constants are the obtained parameters. Frontier molecular orbital (FMO), electrostatic potential surface (MEP) analyses all calculations were performed at B3LYP/6-31G (d) level of theory.
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