Modeling the inelastic electron tunneling spectra of molecular wire junctions
Modeling the inelastic electron tunneling spectra of molecular wire junctions
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DOI：
10.1103/physrevb.72.033408
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发表时间：
2005-07-01
影响因子：
3.7
通讯作者：
Ratner, MA
中科院分区：
文献类型：
--
作者：
Troisi, A;Ratner, MA
提出了一种预测非弹性电子隧穿(IET)谱的方法。标准的量子化学技术适用于计算格林函数相对于法向振动坐标的导数，用于计算每次振动的IET峰的强度。计算光谱与Kushmerick[Nano Lett]提出的实验测量之间的一致性。4,639(2004)]非常好，有助于理解这些系统中的电子-振动耦合。
A method to predict inelastic electron tunneling (IET) spectra is proposed. Standard quantum chemical techniques are adapted to compute the Green's function derivatives with respect to the normal vibrational coordinates, used to calculate the intensities of the IET peak for each vibration. The agreement between the computed spectra and the experimental measurements presented by Kushmerick [Nano Lett. 4, 639 (2004)] is very good, and helps in understanding the electron-vibration coupling in these systems.