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Ab initio modeling of noncontact atomic force microscopy imaging of benzene on Cu(110) surface

Authors

  • N. Atodiresei,

    Corresponding author
    1. Institut für Festkörperforschung (IFF), Forschungszentrum Jülich, 52425 Jülich, Germany
    2. The Institute of Scientific and Industrial Research, Osaka University, 8-1 Mihogaoka, Ibaraki Osaka, 567-0 047 Japan
    • Institut für Festkörperforschung (IFF), Forschungszentrum Jülich, 52425 Jülich, Germany
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  • V. Caciuc,

    1. Physikalisches Institut, Westfälische Wilhelms Universität Münster, Wilhelm-Klemm-Str. 10, 48149 Münster, Germany
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  • H. Hölscher,

    1. Physikalisches Institut, Westfälische Wilhelms Universität Münster, Wilhelm-Klemm-Str. 10, 48149 Münster, Germany
    2. Center for NanoTechnology (CeNTech), University of Münster, Heisenbergstr. 11, 48149 Münster, Germany
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  • S. Blügel

    1. Institut für Festkörperforschung (IFF), Forschungszentrum Jülich, 52425 Jülich, Germany
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Abstract

The imaging of the detailed atomic structure of single organic molecules adsorbed on a surface is still a challenge for noncontact atomic force microscopy (NC-AFM). To investigate such a NC-AFM imaging process, we performed ab initio calculations to simulate the interaction of clean silicon tips with a benzene molecule adsorbed on a Cu(110) surface. The apex structure of the AFM tip was modeled by Si4H3 and Si4H9 clusters. These two nanotips were approached on top of three different molecular sites. The forces acting on the Si4H3 nanotip are always repulsive and lead to a displacement of the benzene molecule on the Cu(110) surface. On the contrary, the forces acting on the Si4H9 nanotip can be attractive or repulsive depending on the approaching molecular site. In this case, the benzene molecule can bind to the tip and is retracted from the surface. The different behavior of the two nanotips considered in our study is analyzed in the framework of the frontier orbital theory. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008

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