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Dimerization of radical-anions: Nitride clusterfullerenes versus empty fullerenes

Journal of Physical Chemistry Letters, ISSN: 1948-7185, Vol: 2, Issue: 13, Page: 1592-1600
2011
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  • Citations
    21
    • Citation Indexes
      21
  • Captures
    16

Article Description

In contrast with empty fullerenes, nitride clusterfullerenes usually exhibit irreversible reduction steps at moderate electrochemical scan rates. However, these reduction steps are chemically reversible, indicating that reversible follow-up reaction takes place. To explain this phenomenon, we analyze in this work if anion-radicals of nitride clusterfullerenes are more prone to dimerization than anion-radicals of empty fullerenes. Extensive DFT computations are performed to find the most stable dianionic dimeric structures of ScN@C, ScN@C, Sc N@C(CF), [5,6] and [6,6] pyrrolidine adducts of ScN@C and YN@C , a series of YN@C (2n = 78, 80, 84, 86, 88), as well as those of empty fullerenes C, C, and C. Dimerization energies of the most stable isomers are computed in the gas phase, with the use of van der Waals corrections, and in solution. It is found that dianionic dimers of nonderivatized nitride clusterfullerenes are substantially more stable than those of empty fullerenes, which can be an explanation of the electrochemical irreversibility of the former. © 2011 American Chemical Society.

Bibliographic Details

Alexey A. Popov; Lothar Dunsch; Stanislav M. Avdoshenko; Gianaurelio Cuniberti

American Chemical Society (ACS)

Materials Science; Chemistry

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