Lattice simulations of thermochromic distortions in poly(alkylthiophene)s

The thermochromism of poly(3-alkylthiophene)s is explained as a buckling of the main chain by torsions around the inter-ring bonds resulting in a dilation of the π band energy gap. Atomistic simulation calculations show that the necessity to preserve translational periodicity imposes restrictions on...

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Bibliographic Details
Published in:Synthetic metals 1999-05, Vol.101 (1-3), p.318-319
Main Authors: Xie, Hongwei, Corish, J., Ali, S.G., Morton-Blake, D.A., Aasmundtveit, K.
Format: Article
Language:English
Subjects:
Applied sciences
Atomistic simulations
Electrical, magnetic and optical properties
Exact sciences and technology
Lattice structures
Main chain distortions
Organic polymers
Physicochemistry of polymers
Properties and characterization
Thermochromic polymers
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Summary:The thermochromism of poly(3-alkylthiophene)s is explained as a buckling of the main chain by torsions around the inter-ring bonds resulting in a dilation of the π band energy gap. Atomistic simulation calculations show that the necessity to preserve translational periodicity imposes restrictions on the permitted torsions. In our model the effect of heating causes a relative shift of adjacent polymer chains, changing the ring stacking from ‘staggered’ to ‘eclipsed’, in which the chains undergo a spontaneous torsion of 20 °.
ISSN:0379-6779
1879-3290
DOI:10.1016/S0379-6779(98)01176-X