title: Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes.
abstract: We present a density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes. We utilize recently developed exchange-correlation functionals in a set of 21 tubes that includes large and chiral nanotubes. The novel TPSSh meta-generalized gradient approximation hybrid functional accurately reproduces optical excitations with mean absolute errors of 0.024 and 0.065 eV for first and second transitions, respectively. We also report predictions for higher order optical transitions.
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
authors.forename: Verónica
authors.initials: V
authors.lastname: Barone
authors.forename: Juan E
authors.initials: JE
authors.lastname: Peralta
authors.forename: Michael
authors.initials: M
authors.lastname: Wert
authors.forename: Jochen
authors.initials: J
authors.lastname: Heyd
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
mesh_terms: D003198:Computer Simulation; D017076:Computer-Aided Design; D004867:Equipment Design; D008956:Models, Chemical; D037742:Nanotubes, Carbon / Q000032:analysis / Q000737:chemistry*; D055095:Optics and Photonics / Q000295:instrumentation*; D012542:Scattering, Radiation; D012666:Semiconductors
chemical_list: D037742:Nanotubes, Carbon