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Simulating ice nucleation, one molecule at a time, with the `DFT microscope'w

Summary: Simulating ice nucleation, one molecule at a
time, with the `DFT microscope'w
Angelos Michaelidesabc
Received 15th November 2006, Accepted 1st February 2007
First published as an Advance Article on the web 11th April 2007
DOI: 10.1039/b616689j
Few physical processes are as ubiquitous as the nucleation of water into ice.
However, ice nucleation and, in particular, heterogeneously catalyzed
nucleation remains poorly understood at the atomic level. Here, we report
an initial series of density functional theory (DFT) calculations aimed at
putting our understanding of ice nucleation and water clustering at metallic
surfaces on a firmer footing. Taking a prototype hydrophobic metal surface,
Cu(111), for which scanning tunneling microscopy measurements of water
clustering have recently been performed, possible structures of adsorbed
clusters comprised of 2­6 H2O molecules have been computed. How the
water clusters in this size regime differ from those in the gas phase is
discussed, as is the nature of their interaction with the substrate.
1. Introduction
H2O­metal interactions are important in a wide variety of phenomena in materials
science, catalysis, corrosion, electrochemistry, and so on. H2O­metal interfaces also


Source: Alavi, Ali - Department of Chemistry, University of Cambridge


Collections: Chemistry