Non-adiabatic Electron-ion Dynamics in Ion-irradiated Carbon Nanomembranes

Andre Schleife, University of Illinois at Urbana-Champaign

Usage Details

Andre Schleife, Taishan Zhu, Jaehyung Yu, Alina Kononov, Namhoon Kim, Ashwathi Iyer Anantha Krishnan, Heonjae Jeong, Naheed Ferdous, Kara Kearney

Although low-dimensional materials are known to possess a variety of unique properties, a lack of efficient and reliable imaging and processing methods hinders their potential applications for electronic devices. We seek to study the non-adiabatic electron-ion dynamics occurring when two-dimensional materials are irradiated with highly charged ions in order to inform techniques such as ion microscopy and nano-structuring. Specifically, we propose to investigate the dependence of charge transfer, energy transfer, and secondary electron emission on projectile trajectory, velocity, and initial charge when a highly charged xenon ion traverses a 1 nanometer thick carbon membrane. We will employ Qbox/Qb@ll, a highly parallel implementation of Ehrenfest molecular dynamics, to simulate the quantum dynamics in the projectile's interaction with the target material and handle the large supercells and short time steps required for an accurate treatment. This project relies on extensive knowledge about secondary-electron emission established within a prior Blue Waters Illinois allocation.