Determining the atomic structure of the ( 4 × 4 ) silicene layer on Ag(111) by combined grazing-incidence x-ray diffraction measurements and first-principles calculations

Abstract : From grazing-incidence x-ray diffraction measurements and density functional theory calculations, we have precisely determined the atomic positions of the Si and Ag atoms forming the (4×4) Si/Ag(111) silicene reconstruction. A remarkable agreement is found between the experimental structure factors and the theoretical ones derived from the calculations. Our results confirm the honeycomb structure previously proposed, with a buckling of Si atoms equal to 0.77 Å. The Ag substrate atoms are also relaxed, leading to a nonnegligible elastic deformation energy of the substrate, equal to 43 mJ/m2.
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Physical Review B : Condensed matter and materials physics, American Physical Society, 2016, 94 (16), pp.165438. 〈10.1103/PhysRevB.94.165438〉
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A. Curcella, R. Bernard, Y. Borensztein, A. Resta, M. Lazzeri, et al.. Determining the atomic structure of the ( 4 × 4 ) silicene layer on Ag(111) by combined grazing-incidence x-ray diffraction measurements and first-principles calculations. Physical Review B : Condensed matter and materials physics, American Physical Society, 2016, 94 (16), pp.165438. 〈10.1103/PhysRevB.94.165438〉. 〈hal-01400118〉

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