Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT(6)

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dc.contributor.authorZbiri, Men_AU
dc.contributor.authorJohnson, MRen_AU
dc.contributor.authorKearley, GJen_AU
dc.contributor.authorMulder, FMen_AU
dc.date.accessioned2010-03-23en_AU
dc.date.accessioned2010-04-30T05:03:40Zen_AU
dc.date.available2010-03-23en_AU
dc.date.available2010-04-30T05:03:40Zen_AU
dc.date.issued2010-03en_AU
dc.date.statistics2010-03en_AU
dc.description.abstractWe investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals, and site energies in a system of two stacked molecular 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT(6)), which is a model system for conducting devices in organic photocell applications. A density functional based computational study is reported. Accurate potential energy surface calculations are carried out using an improved meta-hybrid density functional to determine the most stable configuration of the two weakly bound HAT(6) molecules. The equilibrium parameters in terms of the twist angle and co-facial separation are calculated. Adopting the fragment approach within the Kohn-Sham density functional framework, these parameters are combined to a lateral slide, to mimic structural/conformational fluctuations and variations in the columnar phase. The charge transfer and spatial overlap integrals, and site energies, which form the matrix element of the Kohn-Sham Hamiltonian are derived. It is found that these quantities are strongly affected by the conformational variations. The spatial overlap between stacked molecules is found to be of considerable importance since charge transfer integrals obtained using the fragment approach differ significantly from those using the dimer approach. © 2010, Springer.en_AU
dc.identifier.citationZbiri, M., Johnson, M. R., Kearley, G. J., & Mulder, F. M. Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT(6). Theoretical Chemistry Accounts, 125(3-6), 445-451. doi:10.1007/s00214-009-0559-3en_AU
dc.identifier.govdoc1239en_AU
dc.identifier.issn1432-881Xen_AU
dc.identifier.issue3-6en_AU
dc.identifier.journaltitleTheoretical Chemistry Accountsen_AU
dc.identifier.pagination445-451en_AU
dc.identifier.urihttp://dx.doi.org/10.1007/s00214-009-0559-3en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/2992en_AU
dc.identifier.volume125en_AU
dc.language.isoenen_AU
dc.publisherSpringeren_AU
dc.subjectCharge distributionen_AU
dc.subjectDensityen_AU
dc.subjectPhotoelectric cellsen_AU
dc.subjectIntegralsen_AU
dc.subjectEnergyen_AU
dc.subjectFluctuationsen_AU
dc.titleDensity functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT(6)en_AU
dc.typeJournal Articleen_AU
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