Real-Time Time-Dependent Density Functional Theory Study of Inelastic Electron Scattering: Energy Transfer in Tetracarbonyl Nickel Molecule Reactions

Abstract

Inelastic scattering between electron wave packets and precursor organometallic molecules is key to understanding electron-induced excitation in gas-phase and surface chemical reactions. This study focuses on the scattering process and subsequent intramolecular dissociation of electronically excited molecules. Using Ni(CO)₄, the precursor in electron-enhanced atomic layer deposition for nickel thin film growth, real-time time-dependent density functional theory (TDDFT) models the energy transfer and internal excitation of the 0–700 eV electron wave packet colliding with Ni(CO)₄. The results show that energy transfer depends on the wave packet size, collision direction, parameters, and electron energy. Energy transfer is enhanced in the presence of water molecules. Additionally, the inelastic scattering cross section for CH₄ molecules is calculated and compared with database values to assess the accuracy and determine the scaling factor. This study highlights TDDFT’s potential for modeling electron-induced chemical reactions and provides the foundation for future research on electronic excitation in such processes.