Trapping of phase kinks in polyacetylene

M. Kertész, P. R. Surján

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Molecular orbital calculations with full geometry optimization using a semi-empirical tight-binding Hamiltonian for finite molecular models of phase kinks (solitons) in polyacetylene, (CH)X′ were done. This bond alternation defect extends over many atoms from which only ∼30 atoms are energetically important for stabilizing it. The neutral (spin-carying) phase kink is attracted by an energy on the meV scale to carbon atoms joining a non-hydrogen side-group, in contrast to charged phase kinks, where this attraction is estimated to be 100 to 1000 times larger.

Original languageEnglish
Pages (from-to)611-614
Number of pages4
JournalSolid State Communications
Issue number5
Publication statusPublished - Aug 1981


ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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