Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics

International Journal of Molecular Sciences

Zdeněk Slanina²  Filip Uhlík⁴  Shyi-Long Lee¹  Ludwik Adamowicz³ 

[1] Department of Chemistry and Biochemistry, National Chung-Cheng University, Chia-Yi 62117, Taiwan;Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan;Department of Chemistry, University of Arizona, Tucson, AZ 85721-0041, USA;School of Science, Charles University, 128 43 Prague 2, Czech Republic

关键词: endohedral fullerenes;    calculated energetics and thermodynamics;    structure and bonding;    metallofullerene stabilities;    computational optimization of syntheses;   

DOI  :  10.3390/ijms9091841

来源: mdpi

【 摘 要 】

Li@C₆₀ and Li@C₇₀ 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@C₆₀, Li₂@C₆₀ and Li₃@C₆₀ with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Li_x @C₆₀ 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.

【 授权许可】

CC BY   
© 2008 by MDPI