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

Yuto Toda1,*, Arimichi Takayama2,1, and Atsushi M. Ito2,1

  • *Contact author: toda.yuto@nifs.ac.jp
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Phys. Rev. B 112, 035141 – Published 15 July, 2025

DOI: https://doi.org/10.1103/w4xj-j4kd

Abstract

We 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.

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Phys. Rev. B 112, 035141– Published 15 July, 2025
  • Received 20 February 2025
  • Revised 12 May 2025
  • Accepted 2 June 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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