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Force-Activated Isomerization of a Single Molecule
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-05-27 , DOI: 10.1021/jacs.0c00192 Jing Qi 1 , Yixuan Gao 1 , Haihong Jia 1 , Marcus Richter 2 , Li Huang 1 , Yun Cao 1 , Huan Yang 1 , Qi Zheng 1 , Reinhard Berger 2 , Junzhi Liu 2 , Xiao Lin 1 , Hongliang Lu 1 , Zhihai Cheng 3 , Min Ouyang 4 , Xinliang Feng 2, 5 , Shixuan Du 1 , Hong-Jun Gao 1
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-05-27 , DOI: 10.1021/jacs.0c00192 Jing Qi 1 , Yixuan Gao 1 , Haihong Jia 1 , Marcus Richter 2 , Li Huang 1 , Yun Cao 1 , Huan Yang 1 , Qi Zheng 1 , Reinhard Berger 2 , Junzhi Liu 2 , Xiao Lin 1 , Hongliang Lu 1 , Zhihai Cheng 3 , Min Ouyang 4 , Xinliang Feng 2, 5 , Shixuan Du 1 , Hong-Jun Gao 1
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Understanding and controlling isomerization at single molecular level should provide new insight into molecular dynamics and design guidelines of functional devices. Scanning tunneling microscopy (STM) has been demonstrated to be a powerful tool to study isomerization of single molecules on substrate, by either electric field or inelastic electron tunneling mechanisms. Similar molecular isomerization process can in principle be induced by mechanical force, however relevant study has remained elusive. Here we demonstrate that isomerization of a N,N-dimethylamino-dianthryl-benzene molecule on Ag(100) can be mechanically driven by STM tip. The existence of out-of-plane dimethylamino group in the molecule is found to play a pivotal role in isomerization process by providing a steric hindrance effect for asymmetric interaction between the STM tip and molecule. This underlying mechanism is further confirmed by performing molecular dynamics simulations, showing agreement with experimental results. Our work opens up opportunity to manipulate molecular configuration based on mechanical force.
中文翻译：
单分子的力激活异构化
在单分子水平上理解和控制异构化应该为功能器件的分子动力学和设计指南提供新的见解。扫描隧道显微镜 (STM) 已被证明是通过电场或非弹性电子隧道机制研究基材上单分子异构化的有力工具。类似的分子异构化过程原则上可以通过机械力诱导，但相关研究仍然难以捉摸。在这里，我们证明了 Ag(100) 上的 N，N-二甲基氨基-二蒽基-苯分子的异构化可以由 STM 尖端机械驱动。发现分子中平面外二甲氨基的存在通过为 STM 尖端和分子之间的不对称相互作用提供空间位阻效应而在异构化过程中发挥关键作用。通过进行分子动力学模拟进一步证实了这种潜在机制，表明与实验结果一致。我们的工作开辟了基于机械力操纵分子构型的机会。
更新日期：2020-05-27
中文翻译：
单分子的力激活异构化
在单分子水平上理解和控制异构化应该为功能器件的分子动力学和设计指南提供新的见解。扫描隧道显微镜 (STM) 已被证明是通过电场或非弹性电子隧道机制研究基材上单分子异构化的有力工具。类似的分子异构化过程原则上可以通过机械力诱导，但相关研究仍然难以捉摸。在这里，我们证明了 Ag(100) 上的 N，N-二甲基氨基-二蒽基-苯分子的异构化可以由 STM 尖端机械驱动。发现分子中平面外二甲氨基的存在通过为 STM 尖端和分子之间的不对称相互作用提供空间位阻效应而在异构化过程中发挥关键作用。通过进行分子动力学模拟进一步证实了这种潜在机制，表明与实验结果一致。我们的工作开辟了基于机械力操纵分子构型的机会。
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