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Chelyabinskiy Fiziko-Matematicheskiy Zhurnal, 2017, Volume 2, Issue 4, Pages 469–482 (Mi chfmj81)  

Physics

Ab initio calculations of structures and properties of diamond-like phases, obtained from nanotubes and 3D-graphites

E. A. Belenkova, V. M. Berezinb, V. A. Greshnyakova

a Chelyabinsk State University
b South Ural State University, Chelyabinsk
References:
Abstract: Theoretical analysis of structures and calculations of properties of diamond-like phases obtained from carbon nanotubes and three-dimensional graphites are performed. As a result of the analysis, the possibility of the stable existence of thirteen phases in which all carbon atoms are in crystallographically equivalent positions was established. Using the density functional theory method in the local density approximation, for all phases geometrically optimized structures and structural characteristics, sublimation energy, bandgap and hardness are calculated. It was established that the properties of these phases can vary over a wide range.
Keywords: diamond crystal, diamond-like carbon, carbon nanotubes, graphite, mechanical properties, ab initio calculations.
Received: 20.10.2017
Revised: 06.11.2017
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: E. A. Belenkov, V. M. Berezin, V. A. Greshnyakov, “Ab initio calculations of structures and properties of diamond-like phases, obtained from nanotubes and 3D-graphites”, Chelyab. Fiz.-Mat. Zh., 2:4 (2017), 469–482
Citation in format AMSBIB
\Bibitem{BelBerGre17}
\by E.~A.~Belenkov, V.~M.~Berezin, V.~A.~Greshnyakov
\paper Ab initio calculations of structures and properties of diamond-like phases, obtained from nanotubes and 3D-graphites
\jour Chelyab. Fiz.-Mat. Zh.
\yr 2017
\vol 2
\issue 4
\pages 469--482
\mathnet{http://mi.mathnet.ru/chfmj81}
\elib{https://elibrary.ru/item.asp?id=30776539}
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