Structural and electronic characteristics of perhydrogenated boron nitride nanotubes

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

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)2418-2422
Number of pages5
JournalJournal of Physical Chemistry C
Volume112
Issue number7
Publication statusPublished - 21 Feb 2008
MoE publication typeA1 Journal article-refereed

Keywords

  • CARBON NANOTUBES
  • BN NANOTUBES
  • HYDROGEN ADSORPTION
  • CORRELATION-ENERGY
  • FUNCTIONAL THEORY
  • EXCHANGE-ENERGY
  • APPROXIMATION
  • MICROTUBULES
  • PREDICTION
  • COLLAPSE

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