Enviar artigo por via de e-mail Quantum-Chemical Study of Structural Stone–Wales Defect in Functionalized Fullerene C20
- Autores: Salem M.A.1, Grishakov K.S.1, Gimaldinova M.A.1
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Afiliações:
- National Research Nuclear University “MEPhI”
- Edição: Volume 45, Nº 8 (2018)
- Páginas: 227-229
- Seção: Article
- URL: https://journals.rcsi.science/1068-3356/article/view/228688
- DOI: https://doi.org/10.3103/S1068335618080018
- ID: 228688
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Resumo
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.
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Sobre autores
M. Salem
National Research Nuclear University “MEPhI”
Email: ksgrishakov@yahoo.com
Rússia, sh. 31, Moscow, 115409
K. Grishakov
National Research Nuclear University “MEPhI”
Autor responsável pela correspondência
Email: ksgrishakov@yahoo.com
Rússia, sh. 31, Moscow, 115409
M. Gimaldinova
National Research Nuclear University “MEPhI”
Email: ksgrishakov@yahoo.com
Rússia, sh. 31, Moscow, 115409
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