Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 21, Issue 3, Pages 291-300Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0927-0256(01)00152-5
Keywords
ab initio molecular dynamics; excess electron in water; electron transport
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The microscopic transport processes of an excess electron in bulk water are studied using hybrid ab initio molecular dynamics calculations. In contrast to the typical cavity obtained with solvated anions, the electron cavity structure is found to be much more variable, with water molecules easily exchanging at the surface of the cavity. The microscopic mechanism of electron transport involves a novel sequence of opportunistic electron redistributions driven by a positive feedback between thermal fluctuations and the attraction of the electron to hydrogen atoms that are not saturated in hydrogen bonding. (C) 2001 Elsevier Science B.V. All rights reserved.
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