ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290418
