 | Nanotech 2008 Vol. 3
Nanotechnology 2008: Microsystems, Photonics, Sensors, Fluidics, Modeling, and Simulation - Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 3
Chapter 6: Computational Nanoscience |
Computations on (Li)x@C60 | |
| Authors: | Z. Slanina, S. Nagase |
| Affilation: | Institute for Molecular Science, JP |
| Pages: | 689 - 692 |
| Keywords: | metallofullerenes, encapsulation, molecular electronics, molecular memories |
| Abstract: | Li@C60 and Li@C70 can be now produced by the low-energy bombardment method in bulk amounts and thus, their computations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C60, (Li)2@C60 and (Li)3@C60 with the B3LYP density-functional treatment in the standard 3-21G and 6-31G* basis sets. In all three species Li atoms exhibit non-central locations relatively close to the cage. The computed energetics suggests that (Li)x@C60 species could be produced for several small x values if the Li pressure is enhanced sufficiently. This type of metallofullerenes also belongs among potential candidate agents for nanoscience applications including molecular electronics. |
| ISBN: | 978-1-4200-8505-1 |
| Pages: | 940 |
| Hardcopy: | $159.95 |
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