Nanotech 2006 Vol. 1
Nanotech 2006 Vol. 1
Technical Proceedings of the 2006 NSTI Nanotechnology Conference and Trade Show, Volume 1

Nanoscale Modeling Chapter 7

Computations on Ba@C74 and Yb@C74

Authors: Z. Slanina, F. Uhlik and S. Nagase

Affilation: Institute for Molecular Science, Japan

Pages: 657 - 660

Keywords: carbon nanostructures, fullerenes, metallofullerenes

Computations of C74 and Yb@C74 are reported. C74 exhibits just one IPR (isolated-pentagon-rule) structure, however, there are several C74 non-IPR cages with a relatively low energy. C74 is represented here by six cages. The computations were performed at DFT level - the geometry optimizations were carried out using the B3LYP/3-21G treatment. In the optimized B3LYP/3-21G geometries the harmonic vibrational analysis was carried out and also the B3LYP/6-31G* separation energies were evaluated. The electronic excitation energies were evaluated by means of the ZINDO method. The IPR cage is found to be prevailing at any temperature.

ISBN: 0-9767985-6-5
Pages: 871
Hardcopy: $119.95