Speaker
Description
We investigate femtosecond laser induced, hot-electron mediated processes in hydrogen (atoms, molecules) and functionalized thiolates (S-CxHy) on gold surfaces (pristine, defected) via ab-initio molecular dynamics with electron friction treated under the Local Density Friction Approximation (LDFA). The time-dependent electronic temperatures in response to the laser pulse excitation are evaluated using the two-temperature model (2TM). Electronic vs. phononic dissipation effects across various laser pulse properties and initial surface temperatures are explored for the above processes. Additionally, charge transfer dynamics in the H2/Au(111) system is studied using a Gadzuk model type approach via constrained Density Functional Theory (DFT).