Alkali-metal clusters encapsulated into fullerenes: Computations on Li x @C 60

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 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.