Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 18: Poster Monday: Nanostructures

O 18.2: Poster

Montag, 1. April 2019, 17:45–20:00, Poster F

Theoretical investigation of the Au-induced Si(111) surface reconstruction — •Felix Bernhardt, Kris Holtgrewe, Christof Dues, and Simone Sanna — Justus-Liebig-Universität Giessen

The Au-induced reconstruction of the Si(111) surface is one of the most intensively investigated nanostructured systems. It features quasi one-dimensional (1D) chain structures, which are prototypical 1D metals on a 2D semiconducting surface. The debate on the structural model of the Au wires has been periodically reignited, with the theoretical models proposed by Erwin, Barke and Himpsel [1], Abukawa and Nishigaya [2], as well as Kwon and Kang [3], marking the cornerstones of a long investigation process. Although the Kwong-Kang model is currently accepted, there have been several attempts to refine the structure, e.g., by surface x-ray diffraction [4]. A structural modification has been proposed recently by the Wollschläger group in Osnabrück. In this work, we test different structural modifications proposed by the experiment within density functional theory. Thereby we analyze the bond lengths as well as the energetics of the relaxed structural models within different computational schemes. The calculations reveal that the proposed modifications do not lead to a new structural model, but rather relax to the Kwong-Kang structure. [1] S. C. Erwin et al., Phys. Rev. B 80, 155409 (2009) [2] Abukawa et al., Phys. Rev. Lett. 110, 036102 (2013) [3] S.-W. Kwon et al., Phys. Rev. Lett. 113, 086101 (2014) [4] T. Shirasawa et al., Phys. Rev. Lett. 113, 165501 (2014)