Inelastic scattering of electrons in water from first principles: Cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage

  1. Koval, Natalia 1
  2. Koval, Peter 2
  3. Da Pieve, Fabiana 3
  4. Kohanoff, Jorge 4
  5. Artacho, Emilio 1
  6. Emfietzoglou, Dimitris 5
  1. 1 Centro de Investigación Cooperativa en Nanociencias
    info

    Centro de Investigación Cooperativa en Nanociencias

    San Sebastián, España

  2. 2 Simune Atomistics S.L.
  3. 3 Royal Belgian Institute for Space Aeronomy
  4. 4 Universidad Politécnica de Madrid
    info

    Universidad Politécnica de Madrid

    Madrid, España

    ROR https://ror.org/03n6nwv02

  5. 5 University of Ioannina
    info

    University of Ioannina

    Ioánina, Grecia

    ROR https://ror.org/01qg3j183

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Éditeur: Dryad

Année de publication: 2021

Type: Dataset

CC0 1.0

DOI: 10.5061/DRYAD.D51C5B057 lock_openAccès ouvert editor

Résumé

Modeling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure (MC-TS) codes used to assess biological damage, the energy loss function (ELF), from which cross sections are extracted, is derived from different semi-empirical optical models. Only recently have first ab initio results for the ELF and cross sections in water become available. For benchmarking purposes, in this work, we present ab initio linear-response time-dependent density functional theory calculations of the ELF of liquid water. We calculated the inelastic scattering cross sections, inelastic mean free paths, and electronic stopping power and compared our results with recent calculations and experimental data showing a good agreement. In addition, we provide an in-depth analysis of the contributions of different molecular orbitals, species, and orbital angular momenta to the total ELF. Moreover, we present single-differential cross sections computed for each molecular orbital channel, which should prove useful for MC-TS simulations.