Structural and electronic characteristics of perhydrogenated carbon nanotubes

Jukka T. Tanskanen, Mikko Linnolahti, Antti J. Karttunen, Tapani A. Pakkanen*

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

Abstrakti

The structural and electronic characteristics of fully hydrogenated armchair and zigzag carbon nanotubes have been determined by quantum chemical methods. With use of line group symmetries, the structures of nanotubes up to 10 nm in diameter could be optimized by periodic B3LYP calculations. "In-out" isomerism is shown to signiticantly stabilize perhydrogenated carbon nanotubcs, the energetically most favorable structures being those with 1/3-1/2 of the carbon atoms endo-hydrogenated. In favored nanotubes the ratio of endo- to exo-hydrogens is 1:1, the stabilities increasing as a function of the diameter of the nanotube. The calculated band gaps indicate that the perhydrogenated carbon nanotubes are insulators. (C) 2007 Elsevier B.V. All rights reserved.

AlkuperäiskieliEnglanti
Sivut120-126
Sivumäärä7
JulkaisuChemical Physics
Vuosikerta340
Numero1-3
DOI - pysyväislinkit
TilaJulkaistu - 9 marraskuuta 2007
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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