Structural and electronic characteristics of perhydrogenated boron nitride 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 boron nitride nanotubes have been determined by quantum chemical methods. Single-walled nanotubes up to and over 10 nm in diameter have been fully optimized by periodic B3LYP calculations, made possible by utilization of line group symmetries. The preferred fully exo-hydrogenated boron nitride nanotubes have diameters below I nm. Partial endo-hydrogenation is shown to stabilize large boron nitride nanotubes, producing energetically favored tubes with diameters of 3.5 nm. The calculated band gaps suggest the perhydrogenated boron nitride nanotubes to be insulators, the band gaps being practically equal for zigzag and armchair tubes.

AlkuperäiskieliEnglanti
Sivut2418-2422
Sivumäärä5
JulkaisuJournal of Physical Chemistry C
Vuosikerta112
Numero7
TilaJulkaistu - 21 helmikuuta 2008
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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