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.
Liste complète des métadonnées

Cited literature [44 references]  Display  Hide  Download

https://hal.archives-ouvertes.fr/hal-01400118
Contributor : Yves Borensztein <>
Submitted on : Tuesday, January 24, 2017 - 1:12:00 PM
Last modification on : Monday, December 10, 2018 - 1:24:19 AM
Document(s) archivé(s) le : Tuesday, April 25, 2017 - 2:11:56 PM

File

Curcella_2016_Determining_the....
Files produced by the author(s)

Identifiers

Citation

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⟩

Share

Metrics

Record views

1020

Files downloads

282