Computations on (Li)x@C60

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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.

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Journal: TechConnect Briefs
Volume: 3, Nanotechnology 2008: Microsystems, Photonics, Sensors, Fluidics, Modeling, and Simulation – Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 3
Published: June 1, 2008
Pages: 689 - 692
Industry sector: Advanced Materials & Manufacturing
Topics: Informatics, Modeling & Simulation
ISBN: 978-1-4200-8505-1