In-Depth Atomic Structure of the Pentacene/Cu(110) Interface in the Monolayer Coverage Regime: Theory and X-ray Diffraction Results

    Authors

    M. Sauvage-Simkin; A. Coati; Y. Garreau; A. Vlad; K. Muller; A. Bendounan;A. Kara

    Comments

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    Abbreviated Journal Title

    J. Phys. Chem. C

    Keywords

    TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; BASIS-SET; AU(110); ADSORPTION; CU(110); METALS; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary

    Abstract

    The atomic structure of the pentacene/Cu(110) interface for coverages at and just below one monolayer has been determined by surface X-ray diffraction (SXRD), supported by state-of-the-art density functional theory (DFT) calculations. The in-depth sensitivity of SXRD to atom positions allows tracking the adsorption-induced distortions down to the fifth substrate layer. The main feature of the DFT model, namely, the buckling induced in the substrate, is fully confirmed by the experiment. The considerable atomic displacements which are the same for the two coverages under investigation are a signature of the strong moleculesubstrate interaction, indicative of an adsorption mechanism of chemisorption type.

    Journal Title

    Journal of Physical Chemistry C

    Volume

    118

    Issue/Number

    48

    Publication Date

    1-1-2014

    Document Type

    Article

    Language

    English

    First Page

    27815

    Last Page

    27822

    WOS Identifier

    WOS:000345891900025

    ISSN

    1932-7447

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