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Russian Journal of Physical Chemistry B

, Volume 6, Issue 3, pp 448–454 | Cite as

The chiral effect of adsorption of univalent atoms and diatomic molecules on the surface of carbon nanotubes

  • E. N. ShaminaEmail author
  • N. G. Lebedev
Chemical Physics of Nanomaterials

Abstract

Quantum-chemical semiempirical calculations were performed of the adsorption of fluorine and hydrogen atoms and molecules on the surface of single-layered carbon nanotubes with various diameters. Semiempirical quantum-chemical MNDO calculations were based on the model of a molecular cluster with boundary pseudoatoms. The energy characteristics of adsorption were determined. Changes in physical properties caused by the adsorption of atoms and diatomic molecules were analyzed.

Keywords

carbon nanotubes quantum chemistry adsorption energy chiral adsorption effect 

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Copyright information

© Pleiades Publishing, Ltd. 2012

Authors and Affiliations

  1. 1.Volgograd State Medical UniversityVolgogradRussia
  2. 2.Volgograd State UniversityVolgogradRussia

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