Repository: Freie Universit├Ąt Berlin, Math Department

Dynamics of Electron Localization in Warm vs. Cold Water Clusters

Marsalek, O. and Uhlig, F. and Frigato, T. and Schmidt, B. and Jungwirth, P. (2010) Dynamics of Electron Localization in Warm vs. Cold Water Clusters. Phys. Rev. Lett., 105 (4). 043002.

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Official URL: http://dx.doi.org/10.1103/PhysRevLett.105.043002

Abstract

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, on 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.

Item Type:Article
Subjects:Physical Sciences > Physics > Mathematical & Theoretical Physics > Computational Physics
Physical Sciences > Chemistry > Physical Chemistry
Physical Sciences > Physics > Chemical Physics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:838
Deposited By: Burkhard Schmidt
Deposited On:09 Mar 2010 08:05
Last Modified:03 Mar 2017 14:40

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