Picture of Wet Electron: A Localized Transient State in Liquid Water

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{
  "revision": 1, 
  "id": "160", 
  "created": "2020-05-12T13:52:57.790538+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2019.0033/v1", 
    "status": "published", 
    "title": "Picture of Wet Electron: A Localized Transient State in Liquid Water", 
    "mcid": "2019.0033/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "This file contains the XYZ trajectory analyzed in the main text of our paper.", 
        "key": "MPizzochero_Trajectory.xyz", 
        "size": 37620090, 
        "checksum": "md5:e00e189d62e03546efe5b41e8b3b1974"
      }
    ], 
    "owner": 27, 
    "_oai": {
      "id": "oai:materialscloud.org:160"
    }, 
    "keywords": [
      "Wet Electron", 
      "Hydrated Electron", 
      "Liquid Water", 
      "Molecular Dynamics", 
      "First Principles"
    ], 
    "conceptrecid": "159", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1039/C8SC05101A", 
        "url": "", 
        "comment": "", 
        "citation": "M. Pizzochero, F. Ambrosio, A. Pasquarello, Chemical Science (2019)"
      }
    ], 
    "publication_date": "Jun 20, 2019, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "160", 
    "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 \u223c4.5 \u00c5 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.", 
    "version": 1, 
    "contributors": [
      {
        "email": "michele.pizzochero@epfl.ch", 
        "affiliations": [
          "Chaire de Physique Num\u00e9rique de la Mati\u00e8re Condens\u00e9e (C3MP), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pizzochero", 
        "givennames": "Michele"
      }, 
      {
        "email": "francesco.ambrosio@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Ambrosio", 
        "givennames": "Francesco"
      }, 
      {
        "email": "alfredo.pasquarello@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2019-06-20T00:00:00+00:00"
}