Unraveling the mechanisms of organic contamination on gold pulse compression gratings: From cluster formation to stratified adsorption

Organic contamination on gold pulse compression gratings significantly hampers the performance of high-power laser systems under intense laser irradiation. Investigating the adsorption mechanisms of organic contaminants on microstructured gratings is essential for addressing contamination issues and mitigating damage. In this article, we determine the microstructured surface aggregation characteristics of volatile dibutyl phthalate (DBP), the stratified distribution pattern of amorphous DBP clusters, and the distribution points of molecules within microstructures using experiments and cross-scale simulations (molecular dynamics and quantum chemistry). Our analysis of the Reduced Density Gradient (RDG) and charge transfer reveals that adsorption between organic molecules and the gold substrate primarily stems from non-covalent van der Waals and electrostatic forces induced by ester functional groups. Based on this theoretical study, we propose the "molecule-substrate" and "bimolecular" adsorption modes of DBP to elucidate the adsorption mechanisms. Investigating organic compounds' distribution and adsorption mechanisms on optical component surfaces is fundamental to high-power laser-induced damage studies. These insights facilitate the efficient, non-destructive removal of organic contaminants from gold gratings, enhancing the energy output threshold of inertial confinement fusion devices.