Structural characteristics of perhydrogenated boron nitride fullerenes

Antti J. Karttunen, Mikko Linnolahti*, Tapani A. Pakkanen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

ne structural principles of perhydrogenated boron nitride fullerenes have been determined by quantum chemical calculations. The octahedral boron nitride fullerenes were classified into structural families, which were I systematically studied. Each family was developed into a series of cages, up to B444N444H888, subjecting them to perhydrogenation. Chiral, T-symmetric nanostructures are favored in energy, possessing an optimal diameter of around 2.8 nm, corresponding to a molecular formula of B228N228H456. The facets of the octahedral nanostructures are clearly curved, placing B-H bonds on the convex side and N-H bonds on the concave side. The curvature is due to the partially ionic character of the B-N bond, which polarizes the hydrogen atoms. The described structural principles of perhydrogenated boron nitride fullerenes are expected to provide new insight into structural characteristics and properties of novel nanomaterials based on group 13-15 binary compounds.

Original languageEnglish
Pages (from-to)10032-10037
Number of pages6
JournalJournal of Physical Chemistry C
Volume112
Issue number27
DOIs
Publication statusPublished - 10 Jul 2008
MoE publication typeA1 Journal article-refereed

Keywords

  • ISOLATED-SQUARE RULE
  • AUXILIARY BASIS-SETS
  • ELECTRONIC CHARACTERISTICS
  • NITROGEN ANALOGS
  • NANOTUBES
  • STABILITY
  • CARBON
  • RI-MP2
  • CAGES
  • DERIVATIVES

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