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Title: 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@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 spinS= 0 andS= 1. All the lowest energy cages are energetically stable and show significant electron accepting capacity comparable to C60.

 
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NSF-PAR ID:
10076401
Author(s) / Creator(s):
 ;  ;  ;  
Publisher / Repository:
Wiley Blackwell (John Wiley & Sons)
Date Published:
Journal Name:
International Journal of Quantum Chemistry
Volume:
118
Issue:
24
ISSN:
0020-7608
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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