Issue 7, 2014

Excess electrons in ice: a density functional theory study

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

Supplementary files

Article information

Article type
Paper
Submitted
21 Nov 2013
Accepted
27 Nov 2013
First published
08 Jan 2014

Phys. Chem. Chem. Phys., 2014,16, 3103-3107

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements