Multiple Self-Localized Electronic States in Trans-Polyacetylene

Electronic structure calculations on a conjugated polymer chain by Hartree-Fock and density functional theory show a sequence of self-localized states, which stand in contrast to the single self-localized soliton state described by the Su-Schrieffer-Heeger model Hamiltonian. An extended Hubbard mode...

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Bibliographic Details
Published in:Proceedings of the National Academy of Sciences - PNAS 2006-06, Vol.103 (24), p.8943-8946
Main Authors: Lin, Xi, Li, Ju, Först, Clemens J., Yip, Sidney
Format: Article
Language:English
Subjects:
Acetylene - analogs & derivatives
Acetylene - chemistry
Chemical bonds
Chemical engineering
Conduction
Conduction bands
Eigenfunctions
Electric fields
Electronics
Electrons
Ions
Ions - chemistry
Materials science
Mathematics
Models, Chemical
Numerical Analysis, Computer-Assisted
Physical Sciences
Polymers
Polymers - chemistry
Polyynes
Research grants
Solitons
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Summary:Electronic structure calculations on a conjugated polymer chain by Hartree-Fock and density functional theory show a sequence of self-localized states, which stand in contrast to the single self-localized soliton state described by the Su-Schrieffer-Heeger model Hamiltonian. An extended Hubbard model, which treats electron-electron interactions up to second neighbors, is constructed to demonstrate that the additional states arise from a strong band-bending effect due to the presence of localized electric fields of charged solitons. We suggest the optical response of these electronic states may be associated with the near-edge oscillations observed in photo-induced absorption spectra. Our calculations indicate further that in the presence of counterions, the additional localized states continue to exist. Implications regarding soliton mobility and high-resolution ion sensing are briefly discussed.
ISSN:0027-8424
1091-6490
DOI:10.1073/pnas.0601314103