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Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-11-28 , DOI: 10.1039/d2cp04624e Edmar A Soares 1, 2 , Joachim Paier 3 , Leonard Gura 2 , Kristen Burson 4, 5 , Catherine Ryczek 4 , Zechao Yang 2 , Fernando Stavale 2, 6 , Markus Heyde 2 , Hans-Joachim Freund 2
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-11-28 , DOI: 10.1039/d2cp04624e Edmar A Soares 1, 2 , Joachim Paier 3 , Leonard Gura 2 , Kristen Burson 4, 5 , Catherine Ryczek 4 , Zechao Yang 2 , Fernando Stavale 2, 6 , Markus Heyde 2 , Hans-Joachim Freund 2
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Silica bilayers are stable on various metal substrates, including Ru(0001) that is used for the present study. In a systematic attempt to elucidate the detailed structure of the silica bilayer film and its registry to the metal substrate, we performed a low energy electron diffraction (I/V-LEED) study. The experimental work is accompanied by detailed calculations on the stability, orientation and dynamic properties of the bilayer at room temperature. It was determined, that the film shows a certain structural diversity within the unit cell of the metal substrate, which depends on the oxygen content at the metal-bilayer interface. In connection with the experimental I/V-LEED study, it became apparent, that a high-quality structure determination is only possible if several structural motifs are taken into account by superimposing bilayer structures with varying registry to the oxygen covered substrate. This result is conceptually in line with the recently observed statistical registry in layered 2D-compound materials.
中文翻译：
LEED 和 DFT 观察到的 Ru(0001) 上二氧化硅双层膜的结构和配准
二氧化硅双层在各种金属基底上都很稳定，包括用于本研究的 Ru(0001)。为了系统地阐明二氧化硅双层膜的详细结构及其在金属基板上的位置，我们进行了低能电子衍射 (I/V-LEED) 研究。实验工作伴随着对室温下双层的稳定性、取向和动态特性的详细计算。已确定，该薄膜在金属基板的晶胞内显示出一定的结构多样性，这取决于金属-双层界面处的氧含量。结合实验性 I/V-LEED 研究，很明显，只有通过将具有不同注册表的双层结构叠加到氧覆盖的基板上来考虑多个结构图案，才能确定高质量的结构。这一结果在概念上与最近观察到的分层二维复合材料的统计登记一致。
更新日期：2022-12-01
中文翻译：
LEED 和 DFT 观察到的 Ru(0001) 上二氧化硅双层膜的结构和配准
二氧化硅双层在各种金属基底上都很稳定，包括用于本研究的 Ru(0001)。为了系统地阐明二氧化硅双层膜的详细结构及其在金属基板上的位置，我们进行了低能电子衍射 (I/V-LEED) 研究。实验工作伴随着对室温下双层的稳定性、取向和动态特性的详细计算。已确定，该薄膜在金属基板的晶胞内显示出一定的结构多样性，这取决于金属-双层界面处的氧含量。结合实验性 I/V-LEED 研究，很明显，只有通过将具有不同注册表的双层结构叠加到氧覆盖的基板上来考虑多个结构图案，才能确定高质量的结构。这一结果在概念上与最近观察到的分层二维复合材料的统计登记一致。
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