Cooperative mechanism for anchoring highly polar molecules at an ionic surface
Cooperative mechanism for anchoring highly polar molecules at an ionic surface
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将高极性分子锚定在离子表面的协作机制
DOI：
10.1103/physrevb.80.205421
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发表时间：
2009
影响因子：
3.7
通讯作者：
A. Kühnle
中科院分区：
文献类型：
--
作者：
J. Schütte;R. Bechstein;M. Rohlfing;M. Reichling;A. Kühnle
用室温非接触原子力显微镜研究了超高真空中高极性分子胞嘧啶在氟化钙(111)解理面上的结构形成。分子形成明确的三聚体结构，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，这表明它们在室温下是可移动的。此外，据预测，这些分子可以形成三聚体的构型，使所有分子都达到其在底物上的最佳吸附位置。由于三聚体的几何结构促进了三聚体内分子之间的氢键，我们得出结论，单个扩散分子稳定到稳定的三聚体是由于分子与底物之间的极性相互作用以及分子之间的氢键的协同机制。
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.
影响因子：
15
作者：
Guckian, KM;Schweitzer, BA;Kool, ET
通讯作者：
Kool, ET
衍射数据中胞嘧啶一水合物的静电特性。
DOI：
10.1107/s0108768190001343
发表时间：
1990
期刊：
Acta crystallographica. Section B, Structural science
影响因子：
--
作者：
Weber,HP;Craven,BM
通讯作者：
Craven,BM