Issue 46, 2023, Issue in Progress

First-principles simulation of an ejected electron produced by monochromatic deposition energy to water at the femtosecond order

Abstract

This study uses a time-dependent first-principles simulation code to investigate the transient dynamics of an ejected electron produced in the monochromatic deposition energy from 11 to 19 eV in water. The energy deposition forms a three-body single spur comprising a hydroxyl radical (OH˙), hydronium ion (H3O+), and hydrated electron (eaq). The earliest formation involves electron thermalization and delocalization dominated by the molecular excitation of water. Our simulation results show that the transient electron dynamics primarily depends on the amount of deposition energy to water; the thermalization time varies from 200 to 500 fs, and the delocalization varies from 3 to 10 nm in this energy range. These features are crucial for determining the earliest single-spur formation and facilitating a sequential simulation from an energy deposition to a chemical reaction in water photolysis or radiolysis. The spur radius obtained from the simulation correlates reasonably with the experimental-based estimations. Our results should provide universalistic insights for analysing ultrafast phenomena dominated by the molecular excitation of water in the femtosecond order.

Graphical abstract: First-principles simulation of an ejected electron produced by monochromatic deposition energy to water at the femtosecond order

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Article information

Article type
Paper
Submitted
27 Jul 2023
Accepted
29 Oct 2023
First published
03 Nov 2023
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2023,13, 32371-32380

First-principles simulation of an ejected electron produced by monochromatic deposition energy to water at the femtosecond order

T. Kai, T. Toigawa, Y. Matsuya, Y. Hirata, T. Tezuka, H. Tsuchida and A. Yokoya, RSC Adv., 2023, 13, 32371 DOI: 10.1039/D3RA05075K

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