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, 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.
- Received 5 March 2010
DOI:https://doi.org/10.1103/PhysRevLett.105.043002
©2010 American Physical Society
Synopsis
Electrons in hot water
Published 2 August 2010
The effects of ionizing radiation in an aqueous environment are often calculated in clusters of water molecules, but how well does this approximate the response of a bulk liquid?
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