Dynamics of electron localization in warm versus cold water clusters

The process of electron localization on a cluster of 32 water molecules at 20, 50, and 300 K is unraveled using ab initio molecular dynamics simulations. In warm, liquid clusters, the excess electron relaxes from an initial diffuse and weakly bound structure to an equilibrated, strongly bound specie...

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Bibliographic Details
Published in:Physical review letters 2010-07, Vol.105 (4), p.043002-043002, Article 043002
Main Authors: Marsalek, Ondrej, Uhlig, Frank, Frigato, Tomaso, Schmidt, Burkhard, Jungwirth, Pavel
Format: Article
Language:English
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Summary:The process of electron localization on a cluster of 32 water molecules at 20, 50, and 300 K is unraveled using ab initio molecular dynamics simulations. In warm, liquid clusters, the excess electron relaxes from an initial diffuse and weakly bound structure to an equilibrated, strongly bound species within 1.5 ps. In contrast, in cold, glassy clusters the relaxation processes is not completed and the electron becomes trapped in a metastable surface state with an intermediate binding energy. These results question the validity of extrapolations of the properties of solvated electrons from cold clusters of increasing size to the liquid bulk.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.105.043002