Investigation of the Gas Atoms Interaction with BC Nanotube

Authors S. Boroznin, I. Shanaev, I. Zaporotskova, N. Polikarpova

Volgograd State University, 32, Bogdanova St., 400062 Volgograd, Russia

Е-mail [email protected]
Issue Volume 7, Year 2015, Number 4
Dates Received 30 September 2015; published online 24 December 2015
Citation S. Boroznin, I. Shanaev, I. Zaporotskova, N. Polikarpova, J. Nano- Electron. Phys. 7 No 4, 04060 (2015)
PACS Number(s) 61.46, 71.15
Keywords Boron-carbon nanotubes (2) , Ionic-built covalent-cyclic cluster model (2) , Quantum chemical calculations (2) , Adsorption (9) , Semiconducting superlattice.
Annotation In this article we represent the theoretical research of the sorption properties for two types of boron-carbon 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.

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