Single-Molecule Vibrational Spectroscopy on Metal Oxides

扫描隧道显微镜(STM)现在不仅可以成像单个分子，还可以研究它们在各种材料表面上的化学键的振动。这项提议将把这项技术扩展到新的领域，通过研究金属氧化物薄膜上单个分子的振动，从而为该技术开辟一个全新的和具有挑战性的领域，并使其能够应用于许多具有催化和环境意义的表面反应。与此同时，该项目将通过开发一种适当地包括隧道结两侧的非弹性电子隧穿过程的理论处理，使该技术建立在安全的理论基础上。相关代码将通过CCP3提供给社区。

The scanning tunnelling microscope (STM) now has the power not just to image single molecules, but to study the vibrations of their chemical bonds on surfaces of a wide variety of materials. This proposal will extend this technique into new areas, by studying the vibrations of individual molecules on metal oxide films, hence opening up a quite new and challenging field for the technique and enabling it to be applied to many surface reactions of catalytic and environmental importance. At the same time the project will put the technique onto a secure theoretical footing, by developing a theoretical treatment of the inelastic electron tunnelling process that properly includes both sides of the tunnel junction. The associated code will be made available to the community through CCP3.