Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

Molecules

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.