Affiliations: [a] Department of Theoretical Molecular Science, Institute for Molecular Science, Okazaki 444-8585, Japan | [b] School of Science, Charles University, 128 43 Prague 2, Czech Republic | [c] Department of Chemistry and Biochemistry, National Chung-Cheng University, Chia-Yi 62117, Taiwan | [d] Department of Chemistry, University of Arizona, Tucson, AZ 85721-0041, USA | [x] Department of Chemistry, University of Patras, Greece | [y] Departamento de Quimica, CINVESTAV, Centro De Investigacion Y De Estudios Avanzados, Av. Instituto Politecnico Nacional, 2508, A.P. 14-740, Mexico, D.F. 07000, Mexico
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, Li2@C60 and Li3@C60with 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.
