Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures

Oxana V Kharissova; Mario Osorio; Mario Sánchez Vázquez; Boris I Kharisov

doi:10.1007/s00894-012-1401-8

Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures

J Mol Model. 2012 Aug;18(8):3981-92. doi: 10.1007/s00894-012-1401-8. Epub 2012 Mar 27.

Authors

Oxana V Kharissova¹, Mario Osorio, Mario Sánchez Vázquez, Boris I Kharisov

Affiliation

¹ Universidad Autónoma de Nuevo León, Monterrey, Mexico.

PMID: 22450548
DOI: 10.1007/s00894-012-1401-8

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.

MeSH terms

Bismuth / chemistry*
Fullerenes / chemistry*
Hydrogen / chemistry*
Molecular Conformation
Molecular Dynamics Simulation*
Nanocapsules / chemistry
Nanotubes / chemistry*
Particle Size
Quantum Theory
Thermodynamics

Substances

Fullerenes
Nanocapsules
Hydrogen
Bismuth