Time-dependent density functional theory simulation for analyzing the neutralization process of hydrogen ions injected onto tungsten surfaces

Abstract

ORCID　0000-0001-9050-2802We conducted time-dependent density functional theory simulations to investigate the neutralization process of a hydrogen ion injected at 100 eV onto the (110) surface of tungsten. Additionally, we introduced a method for evaluating the detection probability of electrons within a localized region. This probability serves as an indicator for identifying hydrogen in its various states: positive ion, neutral atom, and negative ion. Our findings indicate that following the collision, the probabilities of detecting hydrogen as a positive ion, neutral atom, and negative ion are approximately 25%, 50%, and 25%, respectively.journal articl