Icosahedral polysilane nanostructures

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

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

The existence of a family of stable I-h-symmetric polysilane nanostructures is predicted. The smallest member of the family is the dodecahedral Si20H20 cage, followed by Sig(80)H(80), S180H180, and larger structures. The structures and stabilities of the polysilane nanostructures were determined on the basis of B3LYP and MP2 calculations. The larger cages become increasingly stable, consisting of polysilane monolayers sewed up to icosahedral shape. The structures and electronic properties of the polysilane nanostructures resemble those of the experimentally known layered polysilane, suggesting possible applications in optoelectronics.

Original languageEnglish
Pages (from-to)2545-2547
Number of pages3
JournalJournal of Physical Chemistry C
Volume111
Issue number6
DOIs
Publication statusPublished - 15 Feb 2007
MoE publication typeA1 Journal article-refereed

Keywords

  • SILICON-COMPOUNDS
  • BASIS-SETS
  • AB-INITIO
  • STABILITY
  • CLUSTERS
  • RI-MP2
  • STRAIN

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