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2014, № 9 (170)



Bogdanova D.A., Bulyarsky S.V. THE MODIFICATION OF HOMO-LUMO GAP OF "ARMCHAIR" SINGLE-WALLED CARBON NANOTUBES UNDER THE HYDROGEN CHEMISORPTIONRegular hydrogen chemisorption on "armchair" single-walled carbon nanotubes was investigated by means of quantum chemical computer simulations. The dependence of nanotube's HOMO-LUMO gap on value of hydrogen coverage was for external and internal types of coverage.Key words: hydrogen chemisorption, hydrogen adsorption, "armchair" single-walled carbon nanotube, HOMO-LUMO gap, deformation of carbon nanotube, prismatic modifications.

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About this article

Authors: Bulyarskiy S.V., Bogdanova D.A.

Year: 2014


Editor-in-chief
Sergey Aleksandrovich
MIROSHNIKOV

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