From fulleranes and icosahedral diamondoids to polyicosahedral nanowires: Structural, electronic, and mechanical characteristics

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

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

Structural relationships between icosahedral hydrocarbon nanostructures and their one-dimensional counterparts have been derived. The structural, electronic, and mechanical properties of fulleranes and icosahedral diamondoids, together with the predicted perhydrogenated carbon nanotubes and polyicosahedral diamond nanowires, were determined by quantum chemical calculations. Generally, the strain energies of the predicted one-dimensional hydrocarbon nanostuctures are low, being of the same magnitude with the experimentally known dodecahedrane and conventional diamond nanowires. The studied polyicosahedral diamond nanowires have Young's moduli higher than the conventional diamond nanowires, suggesting useful applications in nanomechanical design.

Original languageEnglish
Pages (from-to)11122-11129
Number of pages8
JournalJournal of Physical Chemistry C
Volume112
Issue number30
DOIs
Publication statusPublished - 31 Jul 2008
MoE publication typeA1 Journal article-refereed

Keywords

  • CARBON NANOTUBES
  • AB-INITIO
  • ELASTIC PROPERTIES
  • VIBRATIONAL FREQUENCIES
  • FUNCTIONAL THEORY
  • ONE-DIMENSION
  • HARTREE-FOCK
  • DODECAHEDRANE
  • IMPLEMENTATION
  • PREDICTION

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