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Previous issue date: 2017-02-01Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Nanotube properties are strongly dependent on their structures. In this study, gallium nitride nanotubes (GaNNTs) are analyzed in armchair and zigzag conformations. The wurtzite GaN (0001) surface is used to model the nanotubes. Geometry optimization is performed at the PM7 semiempirical level, and subsequent single-point energy calculations are carried out via Hartree–Fock and B3LYP methods, using the 6-311G basis set. Semiempirical and ab initio methods are used to obtain strain energy, charge distribution, dipole moment, |HOMO-LUMO| gap energy, density of states and orbital contribution. The gap energy of the armchair structure is 3.82 eV, whereas that of the zigzag structure is 3.92 eV, in agreement with experimental data.UEG Campus Anápolis de Ciências Exatas e Tecnológicas, Rodovia BR-153, Fazenda Barreiro do MeioUnesp IQ Departamento de Bioquímica e Tecnologia Química, Rua Francisco Degni, 55, QuitandinhaCBPF, Rua Dr. Xavier Sigaud, 150, UrcaUniversidade de Brasília Instituto de Química, CP 4478Unesp IQ Departamento de Bioquímica e Tecnologia Química, Rua Francisco Degni, 55, QuitandinhaCNPq: 306945/2015-
