Michele Pizzochero^1*, Francesco Ambrosio^2*, Alfredo Pasquarello^2*

1 Chaire de Physique Numérique de la Matière Condensée (C3MP), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

2 Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: michele.pizzochero@epfl.ch, francesco.ambrosio@epfl.ch, alfredo.pasquarello@epfl.ch

DOI10.24435/materialscloud:2019.0033/v1 [version v1]

Publication date: Jun 20, 2019

How to cite this record

Michele Pizzochero, Francesco Ambrosio, Alfredo Pasquarello, Picture of Wet Electron: A Localized Transient State in Liquid Water, Materials Cloud Archive 2019.0033/v1 (2019), doi: 10.24435/materialscloud:2019.0033/v1.

Description

A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly elusive. Here, we carry out hybrid functional molecular dynamics to unveil the ultrafast solvation mechanism leading to the hydrated electron. In the pre-hydrated regime, the electron is found to repeatedly switch between a quasi-free electron state in the conduction band and a localized state with a binding energy of 0.26 eV, which we assign to the wet electron. This transient state self-traps in a region of the liquid which extends up to ∼4.5 Å and involves a severe disruption of the hydrogen-bond network. Our picture provides an unprecedented view on the nature of the wet electron, which is instrumental to understand the properties of this fundamental species in liquid water.

Materials Cloud sections using this data

Files

File name	Size	Description
MPizzochero_Trajectory.xyz MD5md5:e00e189d62e03546efe5b41e8b3b1974	35.9 MiB	This file contains the XYZ trajectory analyzed in the main text of our paper.

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External references

Keywords

Wet Electron Hydrated Electron Liquid Water Molecular Dynamics First Principles