期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 59, 期 26, 页码 10587-10593出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202002514
关键词
crystalline bilayers; phase transitions; polymorphs; silica bilayers; vitreous bilayers
资金
- Federal German Ministry of Education and Science (BMBF) [05KS4WWB/4]
- Deutsche Forschungsgemeinschaft [CRC 1109]
- Cluster of Excellence UniCat
- Fonds der Chemischen Industrie
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program [CRYVISIL-REP-669179]
- China Scholarship Council
The crystalline-to-vitreous phase transformation of a SiO2 bilayer supported on Ru(0001) was studied by time-dependent LEED, local XPS, and DFT calculations. The silica bilayer system has parallels to 3D silica glass and can be used to understand the mechanism of the disorder transition. 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 (4.3 eV) agrees with the experimental value. Charge transfer between SiO2 bilayer and Ru(0001) support lowers the activation energy for breaking the Si-O bond compared to the unsupported film. Pre-exponential factors obtained in UHV and in O-2 atmospheres differ significantly, suggesting that the interfacial ORu underneath the SiO2 bilayer plays a role on how the disordering propagates within the film.
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