Email this article Computer simulation of size effects and adsorption properties of one-wall carbon nanotubes (6,6)
- Authors: Nechaeva L.S.1, Butyrskaya E.V.1, Zapryagaev S.A.1
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Affiliations:
- Voronezh State University
- Issue: Vol 86, No 7 (2016)
- Pages: 1684-1691
- Section: Article
- URL: https://journal-vniispk.ru/1070-3632/article/view/215743
- DOI: https://doi.org/10.1134/S1070363216070252
- ID: 215743
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Abstract
Structure, electric and adsorption properties of carbon open-end nanotubes of (6,6) chirality consisting of 5–19 segments were studied by quantum-chemical methods AM1, PM3, LSDA/3-21G, B3LYP/6-31G. The size effects and adsorption properties of nanotubes are discussed.
About the authors
L. S. Nechaeva
Voronezh State University
Author for correspondence.
Email: lsnechaeva06@yandex.ru
Russian Federation, Universitetskaya pl. 1, Voronezh, 394006
E. V. Butyrskaya
Voronezh State University
Email: lsnechaeva06@yandex.ru
Russian Federation, Universitetskaya pl. 1, Voronezh, 394006
S. A. Zapryagaev
Voronezh State University
Email: lsnechaeva06@yandex.ru
Russian Federation, Universitetskaya pl. 1, Voronezh, 394006
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