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  Atomic Structure of an Ultrathin Fe-Silicate Film Grown on a Metal: A Monolayer of Clay?

Włodarczyk, R., Sauer, J., Yu, X., Boscoboinik, J. A., Yang, B., Shaikhutdinov, S. K., et al. (2013). Atomic Structure of an Ultrathin Fe-Silicate Film Grown on a Metal: A Monolayer of Clay? Journal of the American Chemical Society, 135(51), 19222-19228. doi:10.1021/ja408772p.

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 Creators:
Włodarczyk, Radosław1, Author
Sauer, Joachim1, Author
Yu, Xin2, Author           
Boscoboinik, Jorge Anibal2, Author           
Yang, Bing2, Author           
Shaikhutdinov, Shamil K.2, Author           
Freund, Hans-Joachim2, Author           
Affiliations:
1Institute of Chemistry, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin, Germany, ou_persistent22              
2Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              

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 Abstract: Ultrathin Fe-doped silicate films were prepared on a Ru(0001) surface and, as a function of the Fe/Si ratio, structurally characterized by low-energy electron diffraction, X-ray photoelectron spectroscopy, infrared reflection–absorption spectroscopy, and scanning tunneling microscopy. Density functional theory (DFT) was used to identify the atomic structure. The results show that uniform substitution of Si by Fe in the silicate bilayer frame is thermodynamically unfavorable: the film segregates into a pure silicate and an Fe-silicate phase. The DFT calculations reveal that the Fe-silicate film with an Fe/Si = 1:1 ratio consists of a monolayer of [SiO4] tetrahedra on top of an iron oxide monolayer. As such, it closely resembles the structure of the clay mineral nontronite, a representative of the Fe-rich smectites. Furthermore, the DFT calculations predict formation of bridging Fe–O–Ru bonds between the Fe-silicate film and the Ru substrate accompanied by charge transfer from the metal substrate to the film, so that iron is in the oxidation state +III as in nontronite.

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Language(s): eng - English
 Dates: 2013-08-232013-112013-12-102013-12-26
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ja408772p
 Degree: -

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Title: Journal of the American Chemical Society
  Other : J. Am. Chem. Soc.
  Abbreviation : JACS
Source Genre: Journal
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Publ. Info: American Chemical Society
Pages: - Volume / Issue: 135 (51) Sequence Number: - Start / End Page: 19222 - 19228 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870