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Fizika i Tekhnika Poluprovodnikov, 2020, Volume 54, Issue 12, Page 1389 (Mi phts6688)  
This article is cited in 2 scientific papers (total in 2 papers)

NANOSTRUCTURES : PHYSICS AND TECHNOLOGY 28th International Symposium (Minsk, Republic of Belarus, September, 2020)
Graphene

Quantum chemical calculations of carbon nanoscroll energy rolled from zigzag graphene nanoribbon

A. I. Siahloa, S. A. Vyrkoa, S. V. Ratkevicha, N. A. Poklonskia, A. T. Vlasova, N. N. Hieubc, Yu. E. Lozovikde

a Physics Department, Belarusian State University, 220030 Minsk, Belarus
b Institute of Research and Development, Duy Tan University, Da Nang, Viet Nam
c Faculty of Natural Sciences, Duy Tan University, Da Nang, Viet Nam
d Moscow Institute of Electronics and Mathematics, National Research University Higher School of Economics, 101000 Moscow, Russia
e Institute for Spectroscopy of Russian Academy of Sciences, 108840 Troitsk, Moscow, Russia
Full-text PDF (27 kB) Citations (2)
Abstract: Using the semi-empirical quantum chemical PM3 method the energies of carbon nanoscrolls formed from flat zigzag graphene nanoribbons 46zGNR and 70zGNR are calculated. For this purpose a simple algorithm to define the Cartesian coordinates of the atoms of a carbon nanoscroll is proposed. The dependences of the energy of the nanoscrolls relative to the energy of the corresponding flat nanoribbon on the inner radius of nanoscroll obtained using both the quantum chemical calculations and the semi-classical analytical model shows the bistability of the system. This shows promise for nanoscroll-based nanoelectromechanical systems.
Keywords: carbon nanoscroll, graphene nanoribbon, Archimedean spiral, Cartesian coordinates.
Funding agency Grant number
Belarusian Republican Foundation for Fundamental Research Ф20Р-301
Russian Foundation for Basic Research 20-52-00035
National Research University Higher School of Economics
The work has been supported by the Belarusian Republican Foundation for Fundamental Research (grant no. F20R-301) and the Research Program “Convergence-2020”; Y.E.L. acknowledges support by the Russian Foundation of Basic Research (grant no. 20-52-00035) and Program for Basic Research of the National Research University Higher School of Economics.
Received: 23.06.2020
Revised: 23.07.2020
Accepted: 27.07.2020
English version:
Semiconductors, 2020, Volume 54, Issue 12, Pages 1678–1681
DOI: https://doi.org/10.1134/S1063782620120350
Document Type: Article
Language: English
Citation: A. I. Siahlo, S. A. Vyrko, S. V. Ratkevich, N. A. Poklonski, A. T. Vlasov, N. N. Hieu, Yu. E. Lozovik, “Quantum chemical calculations of carbon nanoscroll energy rolled from zigzag graphene nanoribbon”, Fizika i Tekhnika Poluprovodnikov, 54:12 (2020), 1389; Semiconductors, 54:12 (2020), 1678–1681
Citation in format AMSBIB
\Bibitem{SiaVyrRat20}
\by A.~I.~Siahlo, S.~A.~Vyrko, S.~V.~Ratkevich, N.~A.~Poklonski, A.~T.~Vlasov, N.~N.~Hieu, Yu.~E.~Lozovik
\paper Quantum chemical calculations of carbon nanoscroll energy rolled from zigzag graphene nanoribbon
\jour Fizika i Tekhnika Poluprovodnikov
\yr 2020
\vol 54
\issue 12
\pages 1389
\mathnet{http://mi.mathnet.ru/phts6688}
\transl
\jour Semiconductors
\yr 2020
\vol 54
\issue 12
\pages 1678--1681
\crossref{https://doi.org/10.1134/S1063782620120350}
Linking options:
  • https://www.mathnet.ru/eng/phts6688
  • https://www.mathnet.ru/eng/phts/v54/i12/p1389
    • This publication is cited in the following 2 articles:
    1. N. A. Poklonski, “Mathematical and computer simulation of semiconductor systems of various dimensions and the elements of device structures based on them”, Vescì Akademìì navuk Belarusì. Seryâ fizika-matematyčnyh navuk, 57:4 (2021), 495  crossref
    2. N. A. Poklonski, A. I. Siahlo, S. A. Vyrko, S. V. Ratkevich, A. T. Vlassov, Yu. E. Lozovik, Nguyen Ngoc Hieu, “The geometry of a bilayer nanoscroll rolled from zigzag nanoribbons of graphene and boron nitride”, Vescì Akademìì navuk Belarusì. Seryâ fizika-matematyčnyh navuk, 56:4 (2020), 411  crossref
    Citing articles in Google Scholar: Russian citations, English citations
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