Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case
dc.contributor.author | Sini, Gjergji | |
dc.contributor.author | Sears, John S. | |
dc.contributor.author | Brédas, Jean-Luc | |
dc.date.accessioned | 2016-02-25T13:17:15Z | |
dc.date.available | 2016-02-25T13:17:15Z | |
dc.date.issued | 2011-01-18 | |
dc.identifier.citation | Sini G, Sears JS, Brédas J-L (2011) Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case. Journal of Chemical Theory and Computation 7: 602–609. Available: http://dx.doi.org/10.1021/ct1005517. | |
dc.identifier.issn | 1549-9618 | |
dc.identifier.issn | 1549-9626 | |
dc.identifier.pmid | 26596294 | |
dc.identifier.doi | 10.1021/ct1005517 | |
dc.identifier.uri | http://hdl.handle.net/10754/598242 | |
dc.description.abstract | We have evaluated the performance of several density functional theory (DFT) functionals for the description of the ground-state electronic structure and charge transfer in donor/acceptor complexes. The tetrathiafulvalene- tetracyanoquinodimethane (TTF-TCNQ) complex has been considered as a model test case. Hybrid functionals have been chosen together with recently proposed long-range corrected functionals (ωB97X, ωB97X-D, LRC-ωPBEh, and LC-ωPBE) in order to assess the sensitivity of the results to the treatment and magnitude of exact exchange. The results show an approximately linear dependence of the ground-state charge transfer with the HOMO TTF-LUMOTCNQ energy gap, which in turn depends linearly on the percentage of exact exchange in the functional. The reliability of ground-state charge transfer values calculated in the framework of a monodeterminantal DFT approach was also examined. © 2011 American Chemical Society. | |
dc.description.sponsorship | This work has been supported by the Center for Advanced Molecular Photovoltaics, Award No. KUS-C1-015-21, made by King Abdullah University of Science and Technology (KAUST); the Georgia Research Alliance; the STC Program of the National Science Foundation under Award DMR-0120967; and the University of Cergy-Pontoise, France. | |
dc.publisher | American Chemical Society (ACS) | |
dc.title | Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case | |
dc.type | Article | |
dc.identifier.journal | Journal of Chemical Theory and Computation | |
dc.contributor.institution | Georgia Institute of Technology, Atlanta, United States | |
kaust.grant.number | KUS-C1-015-21 | |
kaust.grant.fundedcenter | Center for Advanced Molecular Photovoltaics (CAMP) | |
dc.date.published-online | 2011-01-18 | |
dc.date.published-print | 2011-03-08 |