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Issue 21, 2016
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Polymorphism in α-sexithiophene crystals: relative stability and transition path

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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.

Graphical abstract: Polymorphism in α-sexithiophene crystals: relative stability and transition path

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Publication details

The article was received on 29 Feb 2016, accepted on 03 May 2016 and first published on 03 May 2016


Article type: Paper
DOI: 10.1039/C6CP01405D
Citation: Phys. Chem. Chem. Phys., 2016,18, 14603-14609
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    Polymorphism in α-sexithiophene crystals: relative stability and transition path

    B. Klett, C. Cocchi, L. Pithan, S. Kowarik and C. Draxl, Phys. Chem. Chem. Phys., 2016, 18, 14603
    DOI: 10.1039/C6CP01405D

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