VLSI Design

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Computional Electronics; Papers Presented at The Seventh International Workshop on Computional Electronics

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Volume 13 |Article ID 093289 | https://doi.org/10.1155/2001/93289

J. Widany, G. Daminelli, A. Di Carlo, P. Lugli, "Density-functional Based Tight-binding Calculations on Thiophene Polymorphism", VLSI Design, vol. 13, Article ID 093289, 5 pages, 2001. https://doi.org/10.1155/2001/93289

Density-functional Based Tight-binding Calculations on Thiophene Polymorphism

Abstract

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.

Copyright © 2001 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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