The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface

    Authors

    D. Le; M. Aminpour; A. Kiejna;T. S. Rahman

    Comments

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    Abbreviated Journal Title

    J. Phys.-Condes. Matter

    Keywords

    Physics, Condensed Matter

    Abstract

    We present the results of ab initio electronic structure calculations for the adsorption characteristics of three amine molecules on Au(111), which show that the inclusion of van der Waals interactions between the isolated molecule and the surface leads in general to good agreement with experimental data on the binding energies. Each molecule, however, adsorbs with a small tilt angle (between -5 and 9 degrees). For the specific case of 1,4-diaminobenzene (BDA) our calculations reproduce the larger tilt angle (close to 24 degrees) measured by photoemission experiments, when intermolecular (van der Waals) interactions (for about 8% coverage) are included. These results point not only to the important contribution of van der Waals interactions to molecule-surface binding energy, but also that of intermolecular interactions, often considered secondary to that between the molecule and the surface, in determining the adsorption geometry and pattern formation.

    Journal Title

    Journal of Physics-Condensed Matter

    Volume

    24

    Issue/Number

    22

    Publication Date

    1-1-2012

    Document Type

    Article

    Language

    English

    First Page

    4

    WOS Identifier

    WOS:000304873300001

    ISSN

    0953-8984

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