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Title Investigation of the Gas Atoms Interaction with BC Nanotube
Authors Boroznin, S.
Shanaev, I.
Zaporotskova, I.
Polikarpova, N.
ORCID
Keywords Boron-carbon nanotubes
Ionic-built covalent-cyclic cluster model
Quantum chemical calculations
Adsorption
Semiconducting superlattice
Type Article
Date of Issue 2015
URI http://essuir.sumdu.edu.ua/handle/123456789/44472
Publisher Sumy State University
License
Citation S. Boroznin, I. Shanaev, I. Zaporotskova, N. Polikarpova, J. Nano- Electron. Phys. 7 No 4, 04060 (2015)
Abstract In this article we represent the theoretical research of the sorption properties for two types of boroncarbon nanotubes (BCNTs) using the scheme of an ionic-built covalent-cyclic cluster model and MNDO quantum chemical method. We investigated the process of Cl, O, F sorption on the surface of single-walled BC nanotubes arm-chair type. The optimal geometry of the sorption complexes and the sorption energy values have been obtained.
Appears in Collections: Журнал нано- та електронної фізики (Journal of nano- and electronic physics)

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