Boron-carbon Nanotube Modification Using Alkaline Metal Atoms

Authors S.V. Boroznin , E.V. Boroznina , I.V. Zaporotskova , N.P. Polikarpova
Affiliations

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

Е-mail [email protected]
Issue Volume 6, Year 2014, Number 3
Dates Received 19 May 2014; published online 15 July 2014
Citation S.V. Boroznin, E.V. Boroznina, I.V. Zaporotskova, N.P. Polikarpova, J. Nano- Electron. Phys. 6 No 3, 03006 (2014)
DOI
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) , Metal superlattice.
Annotation In this paper we present the results of theoretical research into the properties of two types of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme. We studied the mechanism of Li, K and Na atoms sorption on the external surface of single-walled BC3 zig-zag nanotubes. We defined the optimal geometry of the sorption complexes and obtained the sorption energy values.

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