| AVS 62nd International Symposium & Exhibition | |
| Surface Science | Wednesday Sessions |
| Session SS+AS-WeA |
| Session: | Surface Dynamics, Non-Adiabaticity, and Single Molecule Phenomena |
| Presenter: | Arthur Utz, Tufts University |
| Authors: | A.L. Utz, Tufts University E. Peterson, Tufts University E. Dombrowski, Tufts University E. Nicotera, Tufts University E. High, Tufts University |
| Correspondent: | Click to Email |
Electronic structure calculations provide predictions of energy thresholds for a wide range of surface chemical reactions, and they are the basis for significant advances in our understanding of surface reactivity. Despite the central role these calculations and their predictions play, testing the absolute accuracy of these calculations with direct experimental measurements has proven to be challenging.
The presentation will focus on using the results of state-resolved beam-surface scattering measurements to benchmark theoretical predictions. We find that when these measurements are performed on a cold surface, we observe sharp energetic thresholds for reaction. These observations result from our ability to control and vary precisely all energetic degrees of the system. These experimentally measured threshold energies can be compared directly with both electronic structure calculations, as well as with quantum dynamics predictions of chemical reactivity. We will compare experimental results for methane dissociation on Ni(111) with recent computational predictions from the Jackson group to illustrate this approach. We will also provide an update on our work extending this approach to other molecule-surface systems.