Alkali-metal Clusters Encapsulated Into Fullerenes: Computations On Li_x@c_(60)

摘要

Li@C_(60) and Li@C_(70) 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@C_(60), Li_2@C_(60) and Li_@C_(60) 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@C_(60) 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.