Molecular dynamics simulations of self-organized polyicosahedral Si nanowire

Kengo Nishio, Tetsuya Morishita, Wataru Shinoda, Masuhiro Mikami

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


A novel polyicosahedral nanowire is spontaneously formed in a series of annealing molecular dynamics simulations of liquid Si inside a nanopore of 1.36 nm in diameter. The polyicosahedral Si nanowire is stable even in a vacuum up to about 77% of the melting temperature of bulk Si. Our structural energy calculations reveal that the polyicosahedral nanowire is energetically advantageous over the pentagonal one for a wire whose diameter is less than 6.02 nm, though the latter has been recently proposed as the lowest energy wire. These results suggest the possibility of the formation of a new stable polyicosahedral Si nanowire.

Original languageEnglish
Article number074712
JournalJournal of Chemical Physics
Issue number7
Publication statusPublished - 2006
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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