Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc 2 N@C 2n (2 n = 70, 76, 78, 80)
Abstract
We present candidate structures for the most stable isomers for the VSc2N@C70, VSc2N@C76, VSc2N@C78, and VSc2N@C80 using 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@C80 isomer as the most stable structure. The structural analysis shows that onlyVSc2N@C70 has a non-IPR cage among the four endohedral fullerenes. Respectively, VSc2N@C70 and VSc2N@C76 have nearly degenerate spin states with total spin S=0 and S=1. All the lowest energy cages are energetically stable and show significant electron accepting capacity comparable to C60.
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1526700
- Grant/Contract Number:
- SC0006818; SC0002168
- Resource Type:
- Accepted Manuscript
- Journal Name:
- International Journal of Quantum Chemistry
- Additional Journal Information:
- Journal Volume: 118; Journal Issue: 24; Journal ID: ISSN 0020-7608
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; degenerate spin states; quasiparticle gap; magnetic spin moment
Citation Formats
Bhusal, Shusil, Baruah, Tunna, Yamamoto, Yoh, and Zope, Rajendra R. Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc 2 N@C 2n (2 n = 70, 76, 78, 80). United States: N. p., 2018.
Web. doi:10.1002/qua.25785.
Bhusal, Shusil, Baruah, Tunna, Yamamoto, Yoh, & Zope, Rajendra R. Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc 2 N@C 2n (2 n = 70, 76, 78, 80). United States. https://doi.org/10.1002/qua.25785
Bhusal, Shusil, Baruah, Tunna, Yamamoto, Yoh, and Zope, Rajendra R. Fri .
"Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc 2 N@C 2n (2 n = 70, 76, 78, 80)". United States. https://doi.org/10.1002/qua.25785. https://www.osti.gov/servlets/purl/1526700.
@article{osti_1526700,
title = {Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc 2 N@C 2n (2 n = 70, 76, 78, 80)},
author = {Bhusal, Shusil and Baruah, Tunna and Yamamoto, Yoh and Zope, Rajendra R.},
abstractNote = {We present candidate structures for the most stable isomers for the VSc2N@C70, VSc2N@C76, VSc2N@C78, and VSc2N@C80 using 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@C80 isomer as the most stable structure. The structural analysis shows that onlyVSc2N@C70 has a non-IPR cage among the four endohedral fullerenes. Respectively, VSc2N@C70 and VSc2N@C76 have nearly degenerate spin states with total spin S=0 and S=1. All the lowest energy cages are energetically stable and show significant electron accepting capacity comparable to C60.},
doi = {10.1002/qua.25785},
journal = {International Journal of Quantum Chemistry},
number = 24,
volume = 118,
place = {United States},
year = {Fri Sep 28 00:00:00 EDT 2018},
month = {Fri Sep 28 00:00:00 EDT 2018}
}
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Figures / Tables:
Figure 1: Optimized structures of VSc2N@C80 endohedral fullerenes. Carbon, Scandium, Vanadium, and Nitrogen atoms are represented by green, aqua, yellow, and blue respectively and fused pentagons are shown by red color.
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