Complex Surface Diffusion Mechanisms of Cobalt Phthalocyanine Molecules on Ag(100),Journal of the American Chemical Society

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Complex Surface Diffusion Mechanisms of Cobalt Phthalocyanine Molecules on Ag(100)
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2015-11-19 , DOI: 10.1021/jacs.5b08001
Grażyna Antczak ₁ , Wojciech Kamiński ₁ , Agata Sabik ₁ , Christopher Zaum ₂ , Karina Morgenstern ₃

Affiliation

We used time-lapsed scanning tunneling microscopy between 43 and 50 K and density functional theory (DFT) to explore the basic surface diffusion steps of cobalt phthalocyanine (CoPc) molecules on the Ag(100) surface. We show that the CoPc molecules translate and rotate on the surface in the same temperature range. Both processes are associated with similar activation energies; however, the translation is more frequently observed. Our DFT calculations provide the activation energies for the translation of the CoPc molecule between the nearest hollow sites and the rotation at both the hollow and the bridge sites. The activation energies are only consistent with the experimental findings, if the surface diffusion mechanism involves a combined translational and rotational molecular motion. Additionally, two channels of motion are identified: the first provides only a channel for translation, while the second provides a channel for both the translation and the rotation. The existence of the two channels explains a higher rate for the translation determined in experiment.

中文翻译：

钴酞菁分子在 Ag(100) 上的复杂表面扩散机制

我们使用 43 到 50 K 之间的延时扫描隧道显微镜和密度泛函理论 (DFT) 来探索 Ag(100) 表面上钴酞菁 (CoPc) 分子的基本表面扩散步骤。我们表明 CoPc 分子在相同的温度范围内在表面上平移和旋转。这两个过程都与相似的活化能有关；然而，更频繁地观察到翻译。我们的 DFT 计算为 CoPc 分子在最近的空心位点之间的平移以及空心和桥位点的旋转提供了激活能。如果表面扩散机制涉及组合的平移和旋转分子运动，则活化能仅与实验结果一致。此外，还确定了两个运动通道：第一个只提供平移的通道，而第二个提供平移和旋转的通道。两个通道的存在解释了实验中确定的更高翻译率。

更新日期：2015-11-19

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