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Formation of Water Chains on CaO(001): What Drives the 1D Growth?

MPS-Authors
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Zhao,  Xunhua
Theory, Fritz Haber Institute, Max Planck Society;

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Shao,  Xiang
Chemical Physics, Fritz Haber Institute, Max Planck Society;
Department of Chemical Physics, University of Science & Technology of China;

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Fujimori,  Yuichi
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Bhattacharya,  Saswata
Theory, Fritz Haber Institute, Max Planck Society;

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Ghiringhelli,  Luca M.
Theory, Fritz Haber Institute, Max Planck Society;

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Freund,  Hans-Joachim
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Sterrer,  Martin
Chemical Physics, Fritz Haber Institute, Max Planck Society;
Institute of Physics, University of Graz;

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Nilius,  Niklas
Chemical Physics, Fritz Haber Institute, Max Planck Society;
Institute of Physics, Carl-von-Ossieztky University;

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Levchenko,  Sergey V.
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Zhao, X., Shao, X., Fujimori, Y., Bhattacharya, S., Ghiringhelli, L. M., Freund, H.-J., et al. (2015). Formation of Water Chains on CaO(001): What Drives the 1D Growth? The Journal of Physical Chemistry Letters, 6(7), 1204-1208. doi:10.1021/acs.jpclett.5b00223.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0026-AC03-6
Abstract
Formation of partly dissociated water chains is observed on CaO(001) films upon water exposure at 300 K. While morphology and orientation of the 1D assemblies are revealed from scanning tunneling microscopy, their atomic structure is identified with infrared absorption spectroscopy combined with density functional theory calculations. The latter exploit an ab initio genetic algorithm linked to atomistic thermodynamics to determine low-energy H2O configurations on the oxide surface. The development of 1D structures on the C4v symmetric CaO(001) is triggered by symmetry-broken water tetramers and a favorable balance between adsorbate–adsorbate versus adsorbate–surface interactions at the constraint of the CaO lattice parameter.