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 - Archive ouverte HAL Access content directly
Journal Articles Physical Review B: Condensed Matter and Materials Physics (1998-2015) Year : 2016

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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hal-01400118 , version 1 (24-01-2017)

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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 (1998-2015), 2016, 94 (16), pp.165438. ⟨10.1103/PhysRevB.94.165438⟩. ⟨hal-01400118⟩
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