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

Author:

Koval Natalia E.1ORCID,Koval Peter2ORCID,Da Pieve Fabiana3ORCID,Kohanoff Jorge45ORCID,Artacho Emilio1678ORCID,Emfietzoglou Dimitris9ORCID

Affiliation:

1. CIC Nanogune BRTA, 20018 Donostia-San Sebastián, Spain

2. Simune Atomistics SL, 20018 Donostia-San Sebastián, Spain

3. Royal Belgian Institute for Space Aeronomy BIRA-IASB, 1180 Brussels, Belgium

4. Queen’s University Belfast, Belfast BT7 1NN, UK

5. Instituto de Fusion Nuclear ‘Guillermo Velarde’, Universidad Politecnica de Madrid, 28006 Madrid, Spain

6. Donostia International Physics Center DIPC, 20018 Donostia-San Sebastián, Spain

7. Ikerbasque, Basque Foundation for Science, 48011 Bilbao, Spain

8. Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, UK

9. Medical Physics Laboratory, University of Ioannina Medical School, 45110 Ioannina, Greece

Abstract

Modelling 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 purpose, 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.

Publisher

The Royal Society

Subject

Multidisciplinary

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