Email this article Various Stone–Wales defects in phagraphene
- Authors: Openov L.A.1, Podlivaev A.I.1,2
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Affiliations:
- National Research Nuclear University “MEPhI,”
- Research Institute for the Development of Scientific and Educational Potential of Youth
- Issue: Vol 58, No 8 (2016)
- Pages: 1705-1710
- Section: Graphenes
- URL: https://journals.rcsi.science/1063-7834/article/view/198530
- DOI: https://doi.org/10.1134/S1063783416080229
- ID: 198530
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Abstract
Various Stone–Wales defects in phagraphene, which is a graphene allotrope, predicted recently are studied in terms of the nonorthogonal tight-binding model. The energies of the defect formation and the heights of energy barriers preventing the formation and annealing of the defects are found. Corresponding frequency factors in the Arrhenius formula are calculated. The evolution of the defect structure is studied in the real-time mode using the molecular dynamics method.
About the authors
L. A. Openov
National Research Nuclear University “MEPhI,”
Author for correspondence.
Email: LAOpenov@mephi.ru
Russian Federation, Kashirskoe sh. 31, Moscow, 115409
A. I. Podlivaev
National Research Nuclear University “MEPhI,”; Research Institute for the Development of Scientific and Educational Potential of Youth
Email: LAOpenov@mephi.ru
Russian Federation, Kashirskoe sh. 31, Moscow, 115409; ul. Aviatorov 14/55, Moscow, 119620
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