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Finding the true pathway for reversible isomerization of a single azobenzene molecule tumbling on Au(111) surface.
Nanoscale ( IF 6.7 ) Pub Date : 2020-05-06 , DOI: 10.1039/d0nr01629b
Zhen Xie 1 , Sai Duan , Chuan-Kui Wang , Yi Luo
Affiliation  

Switchable trans-cis isomerization of azobenzene (AB) and its derivatives on metallic surfaces have offered rich possibilities to functionalize molecular devices. However, the lack of a good understanding of the isomerization pathway has severely limited our ability for rational design. One of the long-debated issues is the cis configuration of the parental AB on the Au(111) surface, for which the experimentally inferred structure differs from the theoretically predicted global minimum. Here, we theoretically identify a new in situ metastable configuration for cis-AB on Au(111) that can reproduce all the observations reported in the scanning tunneling microscopy experiments. It reveals that the bistability of AB on the Au(111) surface is attributed to the significantly increased kinetic stability of the newly discovered cis-AB isomer. A fascinating tumbling pathway that overcomes two energy barriers stimulated by tunneling electrons for the trans-cis AB isomerization on Au(111) has been verified, suggesting a new type of molecular motion based on the AB systems.

中文翻译:

找到一个单个的偶氮苯分子在Au(111)表面翻滚的可逆异构化的真正途径。

偶氮苯(AB)及其衍生物在金属表面上的可转换反式异构已提供了丰富的功能来使分子装置功能化。但是,对异构化途径缺乏很好的了解严重限制了我们进行合理设计的能力。长期争论的问题之一是亲本AB在Au(111)表面上的顺式构型,其实验推断的结构不同于理论上预测的全局最小值。在这里,我们从理论上确定了Au(111)上顺式AB的新的原位亚稳态构型,该构型可以重现在扫描隧道显微镜实验中报告的所有观察结果。它揭示了AB在Au(111)表面上的双稳态是由于新发现的顺式AB异构体的动力学稳定性显着提高。
更新日期:2020-04-24
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