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Electron at the surface of water: Dehydrated or not?

Research output: Contribution to journalArticleScientificpeer-review


Original languageEnglish
Pages (from-to)338-343
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number2
Publication statusPublished - 17 Jan 2013
Publication typeA1 Journal article-refereed


The hydrated electron is a crucial species in radiative processes, and it has been speculated that its behavior at the water surface could lead to specific interfacial chemical properties. Here, we address fundamental questions concerning the structure and energetics of an electron at the surface of water. We use the method of ab initio molecular dynamics, which was shown to provide a faithful description of solvated electrons in large water clusters and in bulk water. The present results clearly demonstrate that the surface electron is mostly buried in the interfacial water layer, with only about 10 % of its density protruding into the vapor phase. Consequently, it has a structure that is very similar to that of an electron solvated in the aqueous bulk. This points to a general feature of charges at the surface of water, namely, that they do not behave as half-dehydrated but rather as almost fully hydrated species.

ASJC Scopus subject areas


  • Catalysis, Interfaces, Porous Materials, Surfaces