"Физика и техника полупроводников"
Вышедшие номера
Quantum chemical calculations of carbon nanoscroll energy rolled from zigzag graphene nanoribbon
Полная версия: 10.1134/S1063782620120350
Belarusian Republican Foundation for Fundamental Research, F20R-301
Research Program “Convergence-2020”
Russian Foundation of Basic Research, 20-52-00035
Program for Basic Research of the National Research University Higher School of Economics
Siahlo A.I. 1, Vyrko S.A.1, Ratkevich S.V.1, Poklonski N.A. 1, Vlassov A.T.1, Hieu N.N.2,3, Lozovik Yu.E. 4,5
1Physics Department, Belarusian State University, Minsk, Belarus
2Institute of Research and Development, Duy Tan University, Da Nang, Viet Nam
3Faculty of Natural Sciences, Duy Tan University, Da Nang, Viet Nam
4Institute for Spectroscopy of Russian Academy of Sciences, Troitsk, Moscow, Russia
5Moscow Institute of Electronics and Mathematics, National Research University Higher School of Economics, Moscow, Russia
Email: siahloa@bsu.by, vyrko@bsu.by, ratkevich@bsu.by, poklonski@bsu.by, vlassov_anatoli@mail.ru, hieunn@duytan.edu.vn, lozovik@isan.troitsk.ru
Поступила в редакцию: 23 июня 2020 г.
Выставление онлайн: 11 сентября 2020 г.

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.

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