Investigation of the Gas Atoms Interaction with BC Nanotube

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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	Copyright not evaluated
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)