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First-Principles Simulations of Inelastic Electron Tunneling Spectroscopy of Molecular Electronic Devices

机译:分子电子器件的非弹性电子隧穿光谱的第一性原理模拟

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摘要

Inelastic electron tunneling spectroscopy (IETS) is a powerful experimental tool for studying the molecular and metal contact geometries in molecular electronic devices.A first-principles computational method based on the hybrid density functional theory is developed to simulate the IETS of realistic molecular electronic devices.The calculated spectra of a real device with an octanedithiolate embedded between two gold contacts are in excellent agreement with recent experimental results.Strong temperature dependence of the experimental IETS spectra is also reproduced.It is shown that the IETS is extremely sensitive to the intramolecular conformation and the molecule-metal contact geometry changes.With the help of theoretical calculations,it has finally become possible to fully understand and assign the complicated experimental IETS and,more importantly,provide the structural information of the molecular electronic devices.
机译:非弹性电子隧道光谱学(IETS)是研究分子电子器件中分子和金属接触几何结构的强大实验工具。基于混合密度泛函理论的第一性原理计算方法被用来模拟现实分子电子器件的IETS。在两个金触点之间嵌入了辛二硫辛酸的真实器件的计算光谱与最近的实验结果非常吻合,还重现了实验IETS光谱的强温度依赖性,这表明IETS对分子内构象和分子结构极为敏感。借助理论计算,终于有可能完全理解并分配复杂的实验IETS,更重要的是提供分子电子器件的结构信息。

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