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

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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