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Soliton defects in polyacetylene: Local‐density functional results
Author(s) -
Kutzler F. W.,
White C. T.,
Mintmire J. W.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290418
Subject(s) - polyacetylene , soliton , density functional theory , spectral line , ultraviolet , band gap , molecular physics , cluster (spacecraft) , physics , atomic physics , materials science , chemistry , condensed matter physics , quantum mechanics , doping , nonlinear system , computer science , programming language
We report local‐density functional results for the electronic structure of neutral soliton defects in polyacetylene. The results were obtained using a modified version of the discrete variational method Xα molecular cluster model. For defect‐free chains the calculated X‐ray and ultraviolet photoelectron spectra are in good agreement with experiment. For chains with low concentrations of solitons, we find the forbidden gap broadens slightly, and two nearly dispersionless bands, split by several tenths of eV, are introduced into the gap. The predicted splitting is in accord with recent experimental results for this defect.