title: Nicotine adsorption on single wall carbon nanotubes.
abstract: This work reports a theoretical study of nicotine molecules interacting with single wall carbon nanotubes (SWCNTs) through ab initio calculations within the framework of density functional theory (DFT). Different adsorption sites for nicotine on the surface of pristine and defective (8,0) SWCNTs were analyzed and the total energy curves, as a function of molecular position relative to the SWCNT surface, were evaluated. The nicotine adsorption process is found to be energetically favorable and the molecule-nanotube interaction is intermediated by the tri-coordinated nitrogen atom from the nicotine. It is also predicted the possibility of a chemical bonding between nicotine and SWCNT through the di-coordinated nitrogen.
authors.affiliation: Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, Campus do Pici, 60455-900 Fortaleza, Ceará, Brazil.
authors.forename: Eduardo C
authors.initials: EC
authors.lastname: Girão
authors.affiliation: Área de Ciências Tecnológicas, Centro Universitário Franciscano - UNIFRA, 97010-032 Santa Maria, RS, Brazil.
authors.forename: Solange B
authors.initials: SB
authors.lastname: Fagan
authors.affiliation: Área de Ciências Tecnológicas, Centro Universitário Franciscano - UNIFRA, 97010-032 Santa Maria, RS, Brazil.
authors.forename: Ivana
authors.initials: I
authors.lastname: Zanella
authors.affiliation: Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, Campus do Pici, 60455-900 Fortaleza, Ceará, Brazil. Electronic address: agsf@fisica.ufc.br.
authors.forename: Antonio G Souza
authors.initials: AGS
authors.lastname: Filho
mesh_terms: D000327:Adsorption; D008968:Molecular Conformation; D037742:Nanotubes, Carbon; D009538:Nicotine / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D037742:Nanotubes, Carbon; D009538:Nicotine