Tetrathia- and tetraselenafulvalene adsorbed on Ag(110): A theoretical study

B. Martorell, J. Fraxedas, A. Clotet

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    3 Citations (Scopus)

    Abstract

    We have studied the adsorption properties of the π-donor molecule TXF, where X stands for the chalcogens sulfur and selenium [TTF = tetrathiafulvalene, TSF = tetraselenafulvalene], respectively, on the (110) surface of silver by means of periodic plane-waves based DFT (Density Functional Theory) calculations using slab models. We have determined and characterized the stable adsorption sites and have evaluated the charge transfer from TXF molecules into the surface. The simulation of the vibrational spectra for TXF and the fully deuterated TXF species has permitted to identify the fingerprints of both molecules on this surface. © 2010 Elsevier B.V. All rights reserved.
    Original languageEnglish
    Pages (from-to)187-192
    JournalSurface Science
    Volume605
    Issue number1-2
    DOIs
    Publication statusPublished - 1 Jan 2011

    Keywords

    • Ag(110)
    • Chemisorption
    • Density functional calculations
    • Tetraselenafulvalene
    • Tetrathiafulvalene
    • Vibrations of adsorbed molecules

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