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

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.

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 Creators:
Zhao, Xunhua1, Author              
Shao, Xiang2, 3, Author              
Fujimori, Yuichi2, Author              
Bhattacharya, Saswata1, Author              
Ghiringhelli, Luca M.1, Author              
Freund, Hans-Joachim2, Author              
Sterrer, Martin2, 4, Author              
Nilius, Niklas2, 5, Author              
Levchenko, Sergey V.1, Author              
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              
3Department of Chemical Physics, University of Science & Technology of China, Hefei 230026, China, ou_persistent22              
4Institute of Physics, University of Graz, Universitaetsplatz 5, 8010 Graz, Austria, ou_persistent22              
5Institute of Physics, Carl-von-Ossieztky University, 26111 Oldenburg, Germany, ou_persistent22              

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Free keywords: 1D molecular assemblies; water adsorption; oxide surfaces; scanning tunneling microscopy; IR spectroscopy; DFT global optimization; genetic algorithm
 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.

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Language(s): eng - English
 Dates: 2015-02-022015-03-182015-03-182015-04-02
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.5b00223
 Degree: -

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Project name : STRUBOLI - Structure and Bonding at Oxide-Liquid Interfaces
Grant ID : 280070
Funding program : Funding Programme 7 (FP7)
Funding organization : European Commission (EC)

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Title: The Journal of Physical Chemistry Letters
  Other : J. Phys. Chem. Lett.
  Abbreviation : JPCLett
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 6 (7) Sequence Number: - Start / End Page: 1204 - 1208 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185