| |
 | Nanotech 2006 Vol. 1
Technical Proceedings of the 2006 NSTI Nanotechnology Conference and Trade Show, Volume 1
Chapter 7: Nanoscale Modeling |
| | Computations on Ba@C74 and Yb@C74 | | Authors: | Z. Slanina, F. Uhlik and S. Nagase | | Affilation: | Institute for Molecular Science, JP | | Pages: | 657 - 660 | | Keywords: | carbon nanostructures, fullerenes, metallofullerenes | | Abstract: | 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: | $185.00 |
|
| Order: | Mail/Fax Form |
| Special: | 3 CD Set — 15% off with Free Shipping |
| Up | |
|
| nanoPRwire™ |
 |
| News Headlines |
 |
|
|
| |
| |
|
| | |
| |
|
|
