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