Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc 2 N@C 2n (2 n = 70, 76, 78, 80)

Bhusal, Shusil; Baruah, Tunna; Yamamoto, Yoh; Zope, Rajendra R.

doi:10.1002/qua.25785

Title: Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc ₂ N@C _2n (2 n = 70, 76, 78, 80)

Journal Article · Fri Sep 28 00:00:00 EDT 2018 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/qua.25785· OSTI ID:1526700

^[1]; Baruah, Tunna ^[1]; Yamamoto, Yoh ^[1]; Zope, Rajendra R. ^[1]

Univ. of Texas at El Paso, TX (United States). Dept. of Physics

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0006818; SC0002168

OSTI ID:: 1526700

Journal Information:: International Journal of Quantum Chemistry, Vol. 118, Issue 24; ISSN 0020-7608

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 1 work

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