Paulsson Magnus, Frederiksen Thomas, Brandbyge Mads
MIC-Department of Micro and Nanotechnology, NanoDTU, Technical University of Denmark, Ørsteds Plads, Building 345E, DK-2800 Lyngby, Denmark.
Nano Lett. 2006 Feb;6(2):258-62. doi: 10.1021/nl052224r.
We present calculations of the elastic and inelastic conductance through three different hydrocarbon molecules connected to gold electrodes. Our method is based on a combination of the nonequilibrium Green's function method with density functional theory. Vibrational effects in these molecular junctions were previously investigated experimentally by Kushmerick et al. (Nano Lett. 2004, 4, 639). Our results are in good agreement with the measurements and provide insights into (i) which vibrational modes are responsible for inelastic scattering, (ii) the width of the inelastic electron tunneling signals, and (iii) the mechanisms of heating and cooling of the vibrational modes induced by the coupling to the charge carriers.
我们展示了通过连接到金电极的三种不同碳氢化合物分子的弹性和非弹性电导的计算结果。我们的方法基于非平衡格林函数方法与密度泛函理论的结合。这些分子结中的振动效应先前已由库什梅里克等人通过实验进行了研究（《纳米快报》，2004年，第4卷，第639页）。我们的结果与测量结果高度吻合，并为以下方面提供了见解：（i）哪些振动模式导致非弹性散射；（ii）非弹性电子隧穿信号的宽度；（iii）通过与电荷载流子耦合引起的振动模式的加热和冷却机制。
