Time-Dependent Density Functional Theory Simulation for Analyzing Neutralization Process of Hydrogen Ion Injected onto Tungsten Surfaces

TL;DR

This study uses time-dependent density functional theory to simulate hydrogen ion neutralization on tungsten surfaces, providing insights into electron detection probabilities for different hydrogen states after collision.

Contribution

It introduces a novel simulation approach and a method to evaluate electron detection probabilities for hydrogen ions interacting with tungsten surfaces.

Findings

Positive ion detection probability: ~30%

Neutral atom detection probability: ~50%

Negative ion detection probability: ~20%

Abstract

We have performed time-dependent density functional theory simulations for the neutralization process of a hydrogen ion injected at 100eV onto the (110) surface of tungsten material. We have also proposed a method for evaluating the detection probability of electrons in a small region. This probability is interpreted as that of detecting hydrogen in each state: positive ion, neutral atom, and negative ion. As a result, the probabilities of detecting hydrogen after a collision as a positive ion, neutral atom, and negative ion were approximately 30 percent, 50 percent, and 20 percent, respectively.