In collaboration with Alec Wodtke (Max Planck Göttingen) and Tom Miller (Caltech), this work describes scattering experiments supported by simulations, and is featured on the cover of Science. The research reveals an ultrafast energy dissipation mechanism for atoms hitting an on-top site, in which up to 1–2 eV of kinetic energy is lost from the nascent C–H bond in as little as 10 fs, primarily through in-plane motion of the graphene carbon atoms.

Embedded mean-field theory implemented in entos was used to run enough ab initio molecular dynamics to reliably parameterize a reactive empirical bond order potential, which was in turn used for the bulk of the simulation of scattering events for this study.

H Jiang, M Kammler, F Ding, Y Dorenkamp, F R Manby, A M Wodtke, T F Miller III, A Kandratsenka, O Bünermann
SCIENCE 26 APR 2019 : 379-382