Email this article Quantum-Chemical Study of Structural Stone–Wales Defect in Functionalized Fullerene C20
- Authors: Salem M.A.1, Grishakov K.S.1, Gimaldinova M.A.1
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Affiliations:
- National Research Nuclear University “MEPhI”
- Issue: Vol 45, No 8 (2018)
- Pages: 227-229
- Section: Article
- URL: https://journals.rcsi.science/1068-3356/article/view/228688
- DOI: https://doi.org/10.3103/S1068335618080018
- ID: 228688
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Abstract
The formation energy and the Stone—Wales defect structure in fullerene C20 doped with one of functional groups H, Cl, F, or OH are calculated within the density functional theory. It is shown that the functional group type and binding site have a significant effect on the defect formation energy. It is found that the C20F compound is significantly more stable than other considered systems, i.e., C20Cl, C20H, and C20OH.
About the authors
M. A. Salem
National Research Nuclear University “MEPhI”
Email: ksgrishakov@yahoo.com
Russian Federation, sh. 31, Moscow, 115409
K. S. Grishakov
National Research Nuclear University “MEPhI”
Author for correspondence.
Email: ksgrishakov@yahoo.com
Russian Federation, sh. 31, Moscow, 115409
M. A. Gimaldinova
National Research Nuclear University “MEPhI”
Email: ksgrishakov@yahoo.com
Russian Federation, sh. 31, Moscow, 115409
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