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中文摘要：
利用第一性原理计算金属电极下1,6-己二硫醇和1,4-二巯基苯分子结的非弹性电子隧穿谱,发现非弹性电子隧穿谱对金属电极的变化十分灵敏,并且非弹性电子隧穿谱的振动峰位置和强度与硫原子和金属电极表面的距离密切相关.结果表明电极材料和分子与金属成键的情况是影响分子结的非弹性电子输运的重要因素.理论分析进一步表明不同金属电极和有机分子的耦合能不同导致了谱峰强弱的调整.
英文摘要：
First-principles investigation on inelastic electron tunneling spectra of 1,6-hexanedithiol and 1,4-benzenedithiol molecular junctions with metal electrodes are performed. It shows that vibrational peaks in inelastic electron tunneling spectra are sensitive to electrode material and distance between sulfur atoms and electrodes. It hence provides unambiguous evidence that electrode material and metal-molecule bond length are crucial for inelastic electron transport through molecular junctions. The peak heights are mainly attributed to coupling energies between electrode and molecule.
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