Electronic structure of kink and kink-antikink defects in polyacetylene

L. Ye, Arthur J Freeman, D. E. Ellis, B. Delley

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The electronic energy levels and charge distribution associated with kink (K) and kink-antikink (K-K») defects in polyacetylene have been calculated with use of the first-principles local-density-functional theory. Finite-chain models with up to 40 carbon atoms were studied, in a self-consistent-field molecular-orbital approach. For the kink defect on trans-polyacetylene (PA), a half-filled midgap level was found, which corresponds to a neutral soliton having spin (1/2. Its formation energy was found to be 0.51 eV. Two defect levels were found for kink-antikink pair constructed on both the trans- and cis-PA chains. In the trans case, the formation energy is about 1.1 eV, which remains almost constant with increasing separation between K and K». The formation energy in the cis case increases monotonically with increasing separation and ranges from 0.3 eV for two intervening C atoms to 1.5 eV for 18 C atoms between K and K».

Original languageEnglish
Pages (from-to)6285-6291
Number of pages7
JournalPhysical Review B
Volume40
Issue number9
DOIs
Publication statusPublished - 1989

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Polyacetylenes
polyacetylene
energy of formation
Electronic structure
electronic structure
Atoms
Defects
defects
atoms
Charge distribution
Molecular orbitals
Solitons
charge distribution
Electron energy levels
Density functional theory
self consistent fields
molecular orbitals
Carbon
solitary waves
energy levels

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure of kink and kink-antikink defects in polyacetylene. / Ye, L.; Freeman, Arthur J; Ellis, D. E.; Delley, B.

In: Physical Review B, Vol. 40, No. 9, 1989, p. 6285-6291.

Research output: Contribution to journalArticle

Ye, L. ; Freeman, Arthur J ; Ellis, D. E. ; Delley, B. / Electronic structure of kink and kink-antikink defects in polyacetylene. In: Physical Review B. 1989 ; Vol. 40, No. 9. pp. 6285-6291.
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