Journal article
Calculated isomeric populations of Er@C82
- Abstract:
- Relative populations of the four energy-lowest IPR (isolated-pentagon-rule) isomers of Er@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/6-31+G*∼SDD energetics, B3LYP/6-31G*∼SDD entropy). Two leading isomers are predicted - Er@ (Formula presented.) -C82 and Er@ (Formula presented.) -C82. The calculated equilibrium isomeric relative populations agree with available observations. As Er@C82 is one of the metallofullerenes recently used as dopants for improvement of efficiency and stability of perovskite solar cells, the calculations should help in finding rules for further selections of fullerene endohedrals for such new applications in photovoltaics.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Files:
-
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(Preview, Accepted manuscript, pdf, 571.0KB, Terms of use)
-
- Publisher copy:
- 10.1080/1536383x.2024.2356217
Authors
+ National Natural Science Foundation of China
More from this funder
- Funder identifier:
- https://ror.org/01h0zpd94
- Publisher:
- Taylor & Francis
- Journal:
- Fullerenes Nanotubes and Carbon Nanostructures More from this journal
- Volume:
- 32
- Issue:
- 10
- Pages:
- 986-991
- Publication date:
- 2024-05-31
- Acceptance date:
- 2024-04-30
- DOI:
- EISSN:
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1536-4046
- ISSN:
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1536-383X
- Language:
-
English
- Keywords:
- Pubs id:
-
2004620
- Local pid:
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pubs:2004620
- Deposit date:
-
2024-10-11
Terms of use
- Copyright holder:
- Taylor & Francis Group
- Copyright date:
- 2024
- Rights statement:
- © 2024 Taylor & Francis Group, LLC
- Notes:
- This is the accepted manuscript version of the article. The final version is available online from Taylor & Francis at https://dx.doi.org/10.1080/1536383x.2024.2356217
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