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 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 .
- Received 20 July 2016
- Revised 5 October 2016
DOI:https://doi.org/10.1103/PhysRevB.94.165438
©2016 American Physical Society