• Login
    View Item 
    •   SMARTech Home
    • Center for Organic Photonics and Electronics (COPE)
    • COPE Publications
    • View Item
    •   SMARTech Home
    • Center for Organic Photonics and Electronics (COPE)
    • COPE Publications
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Electronic and vibronic interactions at weakly bound organic interfaces: The case of pentacene on graphite

    Thumbnail
    View/Open
    COPE_162.pdf (295.5Kb)
    Date
    2008-07
    Author
    Paramonov, Pavel B.
    Coropceanu, Veaceslav
    Brédas, Jean-Luc
    Metadata
    Show full item record
    Abstract
    The electronic and vibronic processes at the interface between a pentacene monolayer and a graphite surface were characterized using a combination of density-functional theory (DFT) and dynamic vibronic coupling simulations. The electronic interactions were evaluated at the DFT level first between the highest occupied states of pentacene and the graphite surface, as well as among the pentacene molecules within a monolayer. The former are found to be ca. four times stronger than the latter for a parallel molecule/surface geometry. A dynamic vibronic model was used to analyze the interplay between the electronic and electron-vibration couplings and their effects on spectroscopic characteristics. The agreement between the simulated and experimental photoelectron spectra underlines the importance of weak electronic interactions on the vibronic coupling at the interface.
    URI
    http://hdl.handle.net/1853/45722
    Collections
    • COPE Publications [376]

    Browse

    All of SMARTechCommunities & CollectionsDatesAuthorsTitlesSubjectsTypesThis CollectionDatesAuthorsTitlesSubjectsTypes

    My SMARTech

    Login

    Statistics

    View Usage StatisticsView Google Analytics Statistics
    • About
    • Terms of Use
    • Contact Us
    • Emergency Information
    • Legal & Privacy Information
    • Accessibility
    • Accountability
    • Accreditation
    • Employment
    • Login
    Georgia Tech

    © Georgia Institute of Technology

    • About
    • Terms of Use
    • Contact Us
    • Emergency Information
    • Legal & Privacy Information
    • Accessibility
    • Accountability
    • Accreditation
    • Employment
    • Login
    Georgia Tech

    © Georgia Institute of Technology