Density-functional based tight-binding calculations on thiophene polymorphism
Di Carlo A
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SubjectTotal energy calculations; Polymorphic crystals; Density functional theory; Oligothiophene; Intermolecular interaction; Tight-binding; Organic semiconductors
Total energy calculations based on a density-functional tight-binding scheme have been performed on polymorphic modifications of various thiophene crystals. The investigated structures include sulphanyl-substituted quater-thiophene and methyl-substituted sexithiophene, in the monoclinic and triclinic modifications. Attention has been focused on the intermolecular interaction between the molecular units. Despite the similarities in the backbone geometries, the strength and nature of intermolecular interaction differs largely in the various polymorphs. Sulphur atoms belonging to the thiophene rings are strongly involved in the interaction. Sulphanyl substituents play an important role, while methyl groups do not contribute. The strength of intermolecular interaction is not a direct function of atom distance.
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Widany J; Daminelli G; Di Carlo A; Lugli P (University of Glasgow, 2000)In this work we present the results of density-functional based tight-binding (DFTB) calculations on the inter-molecular interaction of the following thiophene crystals: /spl beta/-tetramethyl-quaterthiophene (TM4T), ...
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