1.
J Mol Model
; 18(8): 3981-92, 2012 Aug.
Article
in English
| MEDLINE
| ID: mdl-22450548
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.