Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch

Physical Chemistry Chemical Physics : PCCP
Stephen J CoxAngelos Michaelides

Abstract

It has long been known that ice nucleation usually proceeds heterogeneously on the surface of a foreign body. However, little is known at the microscopic level about which properties of a material determine its effectiveness at nucleating ice. This work focuses on the long standing, conceptually simple, view on the role of a good crystallographic match between bulk ice and the underlying substrate. We use grand canonical Monte Carlo to generate the first overlayer of water at the surface and find that the traditional view of heterogeneous nucleation does not adequately account for the array of structures that water may form at the surface. We find that, in order to describe the structures formed, a good match between the substrate and the nearest neighbour oxygen-oxygen distance is a better descriptor than a good match to the bulk ice lattice constant.

References

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Jun 19, 2007·Nature Materials·Angelos Michaelides, Karina Morgenstern
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Citations

Mar 5, 2014·The Journal of Chemical Physics·J P Mithen, R P Sear
Nov 28, 2012·The Journal of Chemical Physics·Aleks ReinhardtCarlos Vega
Sep 1, 2014·The Journal of Chemical Physics·Aleks Reinhardt, Jonathan P K Doye
Oct 3, 2014·The Journal of Chemical Physics·Xiang-Xiong ZhangMing Fu
Aug 13, 2015·The Journal of Physical Chemistry Letters·Thomas F WhaleChristoph G Salzmann
Oct 6, 2015·Journal of the American Chemical Society·Martin FitznerAngelos Michaelides
Sep 30, 2015·Accounts of Chemical Research·Sabine Maier, Miquel Salmeron
May 17, 2015·The Journal of Chemical Physics·Stephen J CoxAngelos Michaelides
May 17, 2015·The Journal of Chemical Physics·Stephen J CoxAngelos Michaelides
May 28, 2016·Chemical Reviews·Olle BjörneholmHendrik Bluhm
Jan 17, 2013·Scientific Reports·Sarp KayaAnders Nilsson
Oct 7, 2014·Physical Chemistry Chemical Physics : PCCP·A MasseyA Hodgson
Aug 24, 2018·Chemical Society Reviews·Zhisen Zhang, Xiang-Yang Liu
Sep 19, 2018·Journal of Computational Chemistry·James DixPaola Carbone
Dec 19, 2019·Physical Chemistry Chemical Physics : PCCP·Yangjiangshan XuBiao Jiang
May 22, 2018·Chemical Science·Thomas F WhaleBenjamin J Murray
Dec 13, 2016·Science·Alexei KiselevThomas Leisner
Aug 24, 2018·The Journal of Chemical Physics·Philipp PedevillaAngelos Michaelides
Aug 12, 2017·The Journal of Chemical Physics·Brittany Glatz, Sapna Sarupria
Jan 31, 2021·Physical Chemistry Chemical Physics : PCCP·Esther ChongMiriam Arak Freedman
Jan 8, 2020·Journal of Chemical Theory and Computation·Subrata JanaPrasanjit Samal
Mar 18, 2021·Journal of the American Chemical Society·Atanu K Metya, Valeria Molinero
Jun 29, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Hao LuZhisen Zhang
Oct 12, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Brittany Glatz, Sapna Sarupria
Sep 26, 2014·The Journal of Physical Chemistry. B·Stephen A ZielkeGrenfell N Patey
Mar 2, 2019·The Journal of Physical Chemistry. a·Esther ChongMiriam Arak Freedman
Mar 20, 2018·ACS Omega·Mainak GangulyParisa A Ariya
Dec 6, 2016·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Philipp PedevillaAngelos Michaelides
Mar 18, 2020·The Journal of Physical Chemistry. B·Shuang LuoZhigang Li

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