期刊论文详细信息
Molecules | |
Stability Computations for Isomers of La@Cn (n = 72, 74, 76) | |
Zdeněk Slanina1  Filip Uhlík1  Shyi-Long Lee1  Ludwik Adamowicz1  Takeshi Akasaka1  | |
[1] 1Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan | |
关键词: metallofullerenes; DFT computations; isomeric stabilities; Gibbs-energy evaluations; IPR and non-IPR fullerene cages; | |
DOI : 10.3390/molecules171113146 | |
来源: mdpi | |
【 摘 要 】
Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.
【 授权许可】
CC BY
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
【 预 览 】
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