title: Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures.
abstract: Using molecular mechanics (MM+), semi-empirical (PM6) and density functional theory (DFT) (B3LYP) methods we characterized bismuth nanotubes. In addition, we predicted the bismuth clusters {Bi(20)(C(5V)), Bi(24)(C(6v)), Bi(28)(C(1)), B(32)(D(3H)), Bi(60)(C(I))} and calculated their conductor properties.
authors.affiliation: Universidad Autónoma de Nuevo León, Monterrey, Mexico.
authors.forename: Oxana V
authors.initials: OV
authors.lastname: Kharissova
authors.forename: Mario
authors.initials: M
authors.lastname: Osorio
authors.forename: Mario Sánchez
authors.initials: MS
authors.lastname: Vázquez
authors.forename: Boris I
authors.initials: BI
authors.lastname: Kharisov
mesh_terms: D001729:Bismuth / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D053769:Nanocapsules / Q000737:chemistry; D043942:Nanotubes / Q000737:chemistry*; D010316:Particle Size; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D037741:Fullerenes; D053769:Nanocapsules; D006859:Hydrogen; D001729:Bismuth