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  A Silica Bilayer Supported on Ru(0001): Following the Crystalline-to Vitreous Transformation in Real Time with Spectro‐microscopy

Klemm, H., Prieto, M., Xiong, F., Hassine, G. B., Heyde, M., Menzel, D., et al. (2020). A Silica Bilayer Supported on Ru(0001): Following the Crystalline-to Vitreous Transformation in Real Time with Spectro‐microscopy. Angewandte Chemie International Edition, 59(26), 10587-10593. doi:10.1002/anie.202002514.

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 Creators:
Klemm, Hagen1, Author           
Prieto, Mauricio1, Author           
Xiong, Feng2, Author
Hassine, Ghada B.3, Author
Heyde, Markus1, Author           
Menzel, Dietrich1, 4, Author           
Sierka, Marek3, Author
Schmidt, Thomas1, Author           
Freund, Hans-Joachim1, Author           
Affiliations:
1Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              
2Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China, ou_persistent22              
3Otto-Schott-Institut für Materialforschung, Friedrich-Schiller-Universität Jena, Löbdergraben 32, D-07743 Jena, Germany, ou_persistent22              
4Physik-Department E20, Technical University München, 85748 Garching, Germany, ou_persistent22              

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 Abstract: The crystalline to vitreous phase transformation of a SiO2 bilayer supported on Ru(0001) was studied by means of time‐dependent LEED, local XPS and DFT calculations. The silica bilayer system constitutes a model system that has interesting parallels to 3D silica glass and can be used to understand the mechanism of the disorder transition. An Arrhenius analysis of the time constant for the phase transformation in the 2D hexagonal network of crystalline silica at variable temperature gives apparent activation energy values (Eaapp) of (4.2 ± 0.6) and (4.1 ± 0.2) eV for the transformation in UHV and O2 atmosphere, respectively. The differences observed in the Eaapp values lie within the experimental accuracy of the determination. DFT simulations show that the formation of a Stone‐Wales type of defect follows a complex mechanism, where the two layers show decoupled behavior in terms of chemical bond rearrangements. The calculated activation energy of the rate determining step for the formation of a Stone‐Wales type of defect of 4.3 eV is in a very good agreement with the experimental value. Charge transfer between SiO2 bilayer and Ru(0001) support is shown to lower the activation energy for breaking the Si‐O bond compared to the unsupported film. The pre‐exponential factors obtained under both atmospheres differ significantly, thus suggesting that the interfacial ORu underneath the SiO2 bilayer plays a role on how the disordering propagates within the film.

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Language(s): eng - English
 Dates: 2020-02-182020-03-092020-03-152020-06-22
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/anie.202002514
 Degree: -

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Project name : CRYVISIL - Crystalline and vitreous silica films and their interconversion
Grant ID : 669179
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Angewandte Chemie International Edition
  Abbreviation : Angew. Chem., Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: 7 Volume / Issue: 59 (26) Sequence Number: - Start / End Page: 10587 - 10593 Identifier: ISSN: 1433-7851
CoNE: https://pure.mpg.de/cone/journals/resource/1433-7851