Welcome to the web pages of the ICE Group at UCL
About the ICE Group
Our research involves ab initio simulations of catalytic and environmental interfaces,
aiming at reaching fundamental new understanding of elementary processes at such interfaces. Our group also plays a central role in the here in the Materials Simulation Laboratory at UCL and the Thomas Young Centre and the London Centre for Nanotechnology.
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Recent Science Highlight
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Heterogeneous ice nucleation plays a key role in fields as diverse as atmospheric chemistry and biology. Ice nucleation on metal surfaces affords an opportunity to watch this process unfold at the molecular-scale on a well-defined, planar interface. A common feature of structural models for such films is that they are built from hexagonal arrangements of molecules. Here we show, through a combination of scanning tunneling microscopy, infra-red spectroscopy, and density-functional theory, that ca. one nanometer wide ice chains that nucleate on Cu(110) are not built from hexagons, but instead are built from a face sharing arrangement of water pentagons. The pentagon structure is favored over others because it maximizes the water-metal bonding whilst at the same time maintaining a strong hydrogen bonding network. It reveals an unanticipated structural adaptability of water-ice films, demonstrating that the presence of the substrate can be sufficient to favor non-hexagonal structural units.
Read more in Carrasco et al., Nature Mater. 2403 (2009)
Related press stories New Scientist; Chemistry World; Fox News |
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Recent Publications (More) |
Joachim Schnadt, Jan Knudsen, Xiao Liang Hu, Angelos Michaelides,
Ronnie T. Vang, Karsten Reuter, Zheshen Li, Erik Lægsgaard,
Matthias Scheffler and Flemming Besenbacher
Oxygen adsorption structures on Ag(111),
Phys. Rev. B. (in press 2009)
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Xiao Liang Hu and Angelos Michaelides
The kaolinite (001) polar basal plane,
Surf. Sci. (submitted)
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Biswajit Santra, Angelos Michaelides and Matthias Scheffler
Coupled cluster benchmarks of water monomers and dimers extracted from
DFT liquid water: the importance of monomer deformations,
J. Chem. Phys. (submitted)
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Jiri Klimeš, David R. Bowler and Angelos Michaelides
A critical assessment of theoretical methods for finding reaction
pathways and transition states of surface processes,
J. Phys. : Condensed Matter (submitted)
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Javier Carrasco, Angelos Michaelides, Matthew Forster, Sam Haq, Rasmita Raval and Andrew Hodgson,
A one-dimensional ice structure built from pentagons,
Nature Mater. 2403 (2009)
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