期刊论文详细信息
International Journal of Molecular Sciences | |
Li |
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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
【 授权许可】
CC BY
© 2008 by MDPI
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