• Login
    View Item 
    •   Home
    • Office of Sponsored Research (OSR)
    • KAUST Funded Research
    • Publications Acknowledging KAUST Support
    • View Item
    •   Home
    • Office of Sponsored Research (OSR)
    • KAUST Funded Research
    • Publications Acknowledging KAUST Support
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of KAUSTCommunitiesIssue DateSubmit DateThis CollectionIssue DateSubmit Date

    My Account

    Login

    Quick Links

    Open Access PolicyORCID LibguidePlumX LibguideSubmit an Item

    Statistics

    Display statistics

    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

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Type
    Article
    Authors
    Sini, Gjergji cc
    Sears, John S.
    Brédas, Jean-Luc
    KAUST Grant Number
    KUS-C1-015-21
    Date
    2011-01-18
    Online Publication Date
    2011-01-18
    Print Publication Date
    2011-03-08
    Permanent link to this record
    http://hdl.handle.net/10754/598242
    
    Metadata
    Show full item record
    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.
    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.
    Sponsors
    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.
    Publisher
    American Chemical Society (ACS)
    Journal
    Journal of Chemical Theory and Computation
    DOI
    10.1021/ct1005517
    PubMed ID
    26596294
    ae974a485f413a2113503eed53cd6c53
    10.1021/ct1005517
    Scopus Count
    Collections
    Publications Acknowledging KAUST Support

    entitlement

    Related articles

    • Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
    • Authors: Steinmann SN, Piemontesi C, Delachat A, Corminboeuf C
    • Issue date: 2012 May 8
    • Ab Initio Modeling of Donor-Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene-Tetracyanoquinodimethane.
    • Authors: Aragó J, Sancho-García JC, Ortí E, Beljonne D
    • Issue date: 2011 Jul 12
    • Description of intermolecular charge transfer with subsystem density-functional theory.
    • Authors: Schulz A, Jacob CR
    • Issue date: 2019 Oct 7
    • Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?
    • Authors: Li SB, Geng Y, Duan YA, Sun GY, Zhang M, Qiu YQ, Su ZM
    • Issue date: 2016 Dec 28
    • Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals.
    • Authors: You ZQ, Hung YC, Hsu CP
    • Issue date: 2015 Jun 18
    DSpace software copyright © 2002-2021  DuraSpace
    Quick Guide | Contact Us | Send Feedback
    Open Repository is a service hosted by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items. For anonymous users the allowed maximum amount is 50 search results.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.