Ab initio SCF-FSGO study of the structure of an isolated polysulphur nitride, (SN)x, chain

Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Five models (two regular and three distorted structures) of isolated polysulphur nitride chains are studied by a Hartree-Fock ab initio SCF-FSGO technique. The author finds the Peierls ground state of an isolated (SN) x chain corresponds to a structure where there is a succession of two longer bonds and two shorter bonds, =(S-N-S=N)=. The Peierls state is coherent with the Hartree-Fock instabilities appearing in the regular models.

Original languageEnglish (US)
Article number008
Pages (from-to)3473-3481
Number of pages9
JournalJournal of Physics C: Solid State Physics
Volume15
Issue number16
DOIs
StatePublished - Dec 1 1982

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Engineering(all)
  • Physics and Astronomy(all)

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