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

A. Curcella, R. Bernard, Y. Borensztein, A. Resta, M. Lazzeri, and G. Prévot
Phys. Rev. B 94, 165438 – Published 25 October 2016
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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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  • Received 20 July 2016
  • Revised 5 October 2016

DOI:https://doi.org/10.1103/PhysRevB.94.165438

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

A. Curcella1, R. Bernard1, Y. Borensztein1, A. Resta2, M. Lazzeri3, and G. Prévot1,*

  • 1Sorbonne Universités, UPMC Univ Paris 06, CNRS-UMR 7588, Institut des NanoSciences de Paris, F-75005, Paris, France
  • 2Synchrotron SOLEIL, L'Orme des Merisiers Saint-Aubin–BP 48 91192 Gif-sur-Yvette CEDEX
  • 3Sorbonne Universités, UPMC Univ Paris 06, CNRS-UMR 7590, MNHN, IRD UMR 206, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, F-75005, Paris, France

  • *geoffroy.prevot@insp.jussieu.fr

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Issue

Vol. 94, Iss. 16 — 15 October 2016

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