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, Li2@C60 and Li3@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 Lix@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.
|Number of pages
|Journal of Computational Methods in Sciences and Engineering
|Published - 2007
ASJC Scopus subject areas
- General Engineering
- Computer Science Applications
- Computational Mathematics