Department of Physics, Simon Fraser University, Burnaby, British Columbia V5A 1S6, Canada.
J Chem Phys. 2011 Mar 28;134(12):121103. doi: 10.1063/1.3571473.
Molecular nanowires in which a single molecule bonds chemically to two metal electrodes and forms a stable electrically conducting bridge between them have been studied intensively for more than a decade. However, the experimental determination of the bonding geometry between the molecule and electrodes has remained elusive. Here we demonstrate by means of ab initio calculations that inelastic tunneling spectroscopy (IETS) can determine these geometries. We identify the bonding geometries at the gold-sulfur interfaces of propanedithiolate molecules bridging gold electrodes that give rise to the specific IETS signatures that were observed in recent experiments.
在过去的十年中，人们对单分子通过化学键与两个金属电极结合并在它们之间形成稳定的导电桥的分子纳米线进行了深入研究。然而，实验确定分子和电极之间的键合几何形状仍然难以捉摸。在这里，我们通过从头算计算证明了非弹性隧道谱（IETS）可以确定这些几何形状。我们确定了在最近的实验中观察到的特定 IETS 特征的丙二硫醇分子桥接金电极的金-硫界面的键合几何形状。
