Structural Trends Among Nanotubes of Group 13-15 Binary Hydrides

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

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

Structural characteristics of perhydrogenated single-walled group 13 nitride, phosphide, and arsenide nanotubes have been determined by quantum chemical calculations. Partial endo-hydrogenation is energetically beneficial for nanotubes beyond 1 nm in diameter, until which full exo-hydrogenation is relevant. The molecular structures of the partially endo-hydrogenated nanotubes are derived by rolling perhydrogenated group 13-15 monolayer sheets into cylinders. The structural principles of the resulting nanotubes are strongly influenced by electrostatic interactions between polarized surface hydrogen species. Generally, a low degree of polarization results in the preference for structures analogous to the (111) sheet of the diamond-like crystal, with a high degree of polarization resulting in the preference for the corresponding (110) structures.

Original languageEnglish
Pages (from-to)10065-10069
Number of pages5
JournalJournal of Physical Chemistry C
Volume113
Issue number23
DOIs
Publication statusPublished - 11 Jun 2009
MoE publication typeA1 Journal article-refereed

Keywords

  • BORON-NITRIDE NANOTUBES
  • ELECTRONIC CHARACTERISTICS
  • CARBON NANOTUBES
  • GALLIUM NITRIDE
  • HARTREE-FOCK
  • NANOWIRES
  • MICROTUBULES
  • SYMMETRY
  • GROWTH
  • GAN

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