Tm@C<sub>82</sub>: Calculated Isomeric Populations
Relative equilibrium populations of the four potential-energy-lowest IPR (isolated-pentagon-rule) isomers of Tm@C 82 under high synthetic temperatures are calculated using the Gibbs energy based on molecular characteristics from the density functional theory calculations at the B3LYP/6-31G*∼SDD level. Tm@ C 2 v (9)-C 82 and Tm@ C s (6)-C 82 are concluded as the most populated species. The calculations agree with available observations.
Authors
- Takeshi Akasaka (ORCID: https://orcid.org/0000-0002-4073-4354)
- Filip Uhlı́k (ORCID: https://orcid.org/0000-0002-1628-2861)
- Zdeněk Slanina (ORCID: https://orcid.org/0000-0003-0292-9350)
- Ludwik Adamowicz (ORCID: https://orcid.org/0000-0001-9557-0484)
- Xing Lu
Institutions
- University of Arizona (US)
- University of Tsukuba (JP)
- Charles University (CZ)
- Huazhong University of Science and Technology (CN)
Publication Details
- Journal
- ECS Journal of Solid State Science and Technology
- Published
- 2024-11-01
- DOI
- https://doi.org/10.1149/2162-8777/ad910e
- Citations
- 1
- Primary Topic
- Fullerene Chemistry and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.25