TOWARDS NANOSTRUCTURED MATERIALS: AN EXAMPLE OF BORON NANOTUBES

Abstract

Boron nanostructures B96 in form of α-rhombohedral nanocrystals and of nanotubes with different diameters were first calculated at the Hartree-Fock Self-Consistent-Field level of theory to generate the electron density. The obtained HF-SCF density-matrix was used as initial input to solve the Kohn-Sham equations of the density functional theory with the Becke-Lee-Yang-Parr Exchange-Correlation Potentials (B3LYP). The total B3LYP energy of each supercluster was determined. The stability of B96 nanotubes at the B3LYP level seems to be similar to or higher than the stability of naturally existing α-boron.