Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers?
2008 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 30(2009), 8 vom: 30. Juni, Seite 1179-84 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2009
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Polymers Thiophenes |
| Zusammenfassung: | 2008 Wiley Periodicals, Inc. Newly developed hybrid meta density functionals and density functionals augmented by a classical London dispersion term have been systematically applied for the description of stacking energy and intermolecular distance of thiophene dimer and substituted thiophene dimer. The performance of the various approaches is compared with the benchmark ab-initio calculations done with CCSD(T) (Tsuzuki et al., JACS 2002, 124, 12200). Our results indicate that, contrary to the previous DFT methods which are not reliable, the new generation of DFT performs better the stacking interactions. These functionals, and especially those with an empirical correction, are suitable for general application in conducting polymers and, in particular, the modeling of solid state in which the overlap of Pi-Pi interactions between the conjugated chains is important |
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| Beschreibung: | Date Completed 14.07.2009 Date Revised 07.04.2009 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21119 |