We present candidate structures for the most stable isomers for the VSc2N@C70, VSc2N@C76, VSc2N@C78, and VSc2N@C80using a systematic procedure that involves all possible isomers of the host fullerene cages. Subsequently, a detailed investigation of structural and electronic properties of the lowest energy isomers is performed using density functional theory in combination with large polarized Gaussian basis sets. The search correctly identifies the experimentally observed VSc2N@C80isomer as the most stable structure. The structural analysis shows that only VSc2N@C70has a non‐IPR cage among the four endohedral fullerenes. Respectively, VSc2N@C70and VSc2N@C76have nearly degenerate spin states with total spin
- Award ID(s):
- 1807637
- NSF-PAR ID:
- 10431804
- Date Published:
- Journal Name:
- Chemical Communications
- Volume:
- 57
- Issue:
- 79
- ISSN:
- 1359-7345
- Page Range / eLocation ID:
- 10218 to 10221
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1039/D1CC04336F
