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Polymorphism in α-sexithiophene Crystals: Relative Stability and Transition Path

Polymorphism in α-sexithiophene Crystals: Relative Stability and Transition Path

Bernhard Klett, Caterina Cocchi, Linus Pithan, Stefan Kowarik, Claudia Draxl

Phys Chem Chem Phys. 2016 Jun 7;18(21):14603-9.

PMID: 27181997

Abstract:

We present a joint theoretical and experimental study to investigate polymorphism in α-sexithiophene (6T) crystals. By means of density-functional theory calculations, we clarify that the low-temperature phase is favorable over the high-temperature one, with higher relative stability up to 50 meV per molecule. This result is in agreement with our thermal desorption measurements. We also propose a transition path between the high- and low-temperature 6T polymorphs, estimating an upper bound for the energy barrier of about 1 eV per molecule. The analysis of the electronic properties of the investigated 6T crystal structures complements our study.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP88493554	α-Sexithiophene		88493-55-4	Price

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