Abstract
AbstractThe results of calculations of the electronic and energy characteristics of atomic hydrogen and fluorine adsorption processes on an external surface of single‐wall hiral carbon nanotubes (n,m) are represented. Molecular cluster model within a framework of quantum chemical semiempirical schemes modified neglect of diatomic overlap (MNDO) and parametric method 3 (PM3) has been used. Sorption properties of (4,1), (4,2), (4,3), (5,1), (5,3), (5,4), (6,1), (6,2), (6,3), (6,4), and (6,5) tubes have been considered. Periodical behavior of the chemical bond and activation energies as nanotube diameter functions has been found. It appeared that (4,2), (4,3), and (5,1) nanotubes show more effective adsorption processes and (5,3), (5,4), (6,2), and (6,3) tubes are not advantageous for the chemisorptions. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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