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Cooperative mechanism for anchoring highly polar molecules at an ionic surface

机译：将高极性分子锚定在离子表面的合作机制

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摘要

Structure formation of the highly polar molecule cytosine on the (111) cleavage plane of calcium fluoride is investigated in ultrahigh vacuum using noncontact atomic force microscopy at room temperature. Molecules form well-defined trimer structures, covering the surface as homogeneously distributed stable structures. Density-functional theory calculations yield a diffusion barrier of about 0.5 eV for individual molecules suggesting that they are mobile at room temperature. Furthermore, it is predicted that the molecules can form trimers in a configuration allowing all molecules to attain their optimum adsorption position on the substrate. As the trimer geometry facilitates hydrogen bonding between the molecules within the trimer, we conclude that the stabilization of individual diffusing molecules into stable trimers is due to a cooperative mechanism involving polar interactions between molecules and substrate as well as hydrogen bonding between molecules.
机译：在室温下使用非接触原子力显微镜在超高真空下研究了氟化钙的（111）裂解面上高极性分子胞嘧啶的结构形成。分子形成轮廓分明的三聚体结构，以均匀分布的稳定结构覆盖表面。密度泛函理论计算得出单个分子的扩散势垒约为0.5 eV，表明它们在室温下可移动。此外，预计分子可以以允许所有分子在底物上达到其最佳吸附位置的构型形成三聚体。由于三聚体的几何结构促进了三聚体中分子之间的氢键结合，我们得出的结论是，各个扩散分子稳定进入稳定的三聚体的原因是一种协作机制，涉及分子与底物之间的极性相互作用以及分子之间的氢键。

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  • 来源
    《Physical review》 |2009年第20期|205421.1-205421.5|共5页
  • 作者

    J. Schuette; R. Bechstein; M. Rohlfing; M. Reichling; A. Kuehnle;

  • 作者单位

    Fachbereich Physik, Universitaet Osnabrueck, Barbarastrasse 7, 49076 Osnabrueck, Germany Institut fuer Physikalische Chemie, Johannes Gutenberg-Universitaet Mainz, Jakob-Weider-Weg 11, 55099 Mainz, Germany;

    Fachbereich Physik, Universitaet Osnabrueck, Barbarastrasse 7, 49076 Osnabrueck, Germany Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, University of Aarhus, Ny Munkegade, DK-8000 Aarhus C, Denmark;

    Fachbereich Physik, Universitaet Osnabrueck, Barbarastrasse 7, 49076 Osnabrueck, Germany;

    Fachbereich Physik, Universitaet Osnabrueck, Barbarastrasse 7, 49076 Osnabrueck, Germany;

    Institut fuer Physikalische Chemie, Johannes Gutenberg-Universitaet Mainz, Jakob-Welder-Weg II, 55099 Mainz, Germany;

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  • 关键词

    adsorbate structure (binding sites, geometry); atomic force microscopy (AFM); self-assembly;

    机译：吸附物结构（结合位点;几何形状）;原子力显微镜（AFM）;自组装;

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