Li(x)@C(60): Calculations of the encapsulation energetics and thermodynamics.
Li@C(60) and Li@C(70) can be prepared and thus, their calculations 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(3)@C(60) with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Li(x) @C(60) species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.
Slanina
Zdeněk
Z
Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan.
Uhlík
Filip
F
School of Science, Charles University, 128 43 Prague 2, Czech Republic.
Lee
Shyi-Long
SL
Department of Chemistry and Biochemistry, National Chung-Cheng University, Chia-Yi 62117, Taiwan.
Adamowicz
Ludwik
L
Department of Chemistry, University of Arizona, Tucson, AZ 85721-0041, USA.
Nagase
Shigeru
S
Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan.