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J Nanosci Nanotechnol. 2009 Feb;9(2):1408-11.

Theoretical modeling of hydrogen polycondensation on carbon nanotubular surfaces.

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  • 1Department of Chemistry, Altai State University, Barnaul 656049, Russia.


The prediction of self-organizing of hydrogen on the carbon nanotubular surface was suggested. The analysis of stability quantum-sized systems of nanotubular carbon and hydrogen adsorbate was given. Theoretical results of computer simulation reveal the mechanism of high hydrogen storage of carbon nanotubular accumulators. It is shown that effectiveness of atomic and molecular hydrogen adsorptions on the nanotubular surface is a result of contact exchange supramolecular adhesion forces acting in polycondensate. These bonds provide a stability of hydrogen polycondensate to its decay to hydrogen gas molecules at overflow of critical abundance of hydrogen over weight 11% in the adsorbate monolayer.

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