Shamina E.N., Lebedev N.G. The chiral adsorption effect of atomic oxygen on the carbon nanotube surface

http://dx.doi.org/10.15688/jvolsu1.2013.1.10

Shamina Elena Nikolaevna

The Lecturer of Mathematics and Computer Science Department,
Volgograd State Medical University
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Prospect Universitetskij, 100, 400062 Volgograd, Russian Federation

Lebedev Nikolay Gennadievich

Doctor of Physical and Mathematical Sciences, Professor,
Professor of Department of Theoretical Physics and Wave Phenomena,
Volgograd State University
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Prospect Universitetskij, 100, 400062 Volgograd, Russian Federation

 

Abstract. The results of quantum chemical calculations of the adsorption properties of chiral and achiral single-walled carbon nanotubes with respect to divalent oxygen atom are presented. Electronic structure calculations were performed using the molecular cluster model with boundary pseudoatoms and the MNDO and PM3 quantum chemical semiempirical methods. Calculations showed that carbon nanotubes exhibited chiral adsorption effect with respect to the adsorption of atoms on their surface. Adsorption energy oscillates as the diameter of nanotubes increases and is maximum for more metallic structures and minimum for dielectric tubes. The chiral adsorption effect can be used for applying conducting carbon nanotubes as most effective adsorbents in chemical sensor devices for recording particles considered in this work.

Key words: сarbon nanotubes, oxygen, adsorption, сhiral effect, еnergy and geometrical characteristics.

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The chiral adsorption effect of atomic oxygen on the carbon nanotube surface by Shamina E.N., Lebedev N.G. is licensed under a Creative Commons Attribution 4.0 International License.

Citation in English: Science Journal of Volgograd State University. Mathematics. Physics.. №1 (18) 2013 pp. 109-116

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