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Issue 7, 2014
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Excess electrons in ice: a density functional theory study

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Abstract

We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites. In contrast, in amorphous ice excess electrons find it equally favorable to localize in bulk and in surface states which we attribute to the preexisting precursor states in the disordered structure. In all cases excess electrons are found to occupy the vacuum regions of the molecular network. The electron localization in the bulk of amorphous ice is assisted by its distorted hydrogen bonding network as opposed to the crystalline phase. Although qualitative, our results provide a simple interpretation of the large differences observed in the dynamics and localization of excess electrons in crystalline and amorphous ice films on metals.

Graphical abstract: Excess electrons in ice: a density functional theory study

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Publication details

The article was received on 21 Nov 2013, accepted on 27 Nov 2013 and first published on 08 Jan 2014


Article type: Paper
DOI: 10.1039/C3CP54921F
Citation: Phys. Chem. Chem. Phys., 2014,16, 3103-3107
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    Excess electrons in ice: a density functional theory study

    S. Kr. Bhattacharya, F. Inam and S. Scandolo, Phys. Chem. Chem. Phys., 2014, 16, 3103
    DOI: 10.1039/C3CP54921F

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