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O: Fachverband Oberflächenphysik

O 36: Poster Session II (Metals; Nanostructures at surfaces; Surface or interface magnetism; Spin-Orbit Interaction at Surfaces; Electron and spin dynamics; Surface dynamics; Methods; Theory and computation of electronic structure)

O 36.76: Poster

Tuesday, March 15, 2011, 18:30–22:00, P4

DFT study of Mn-oxide nanostructures on vicinal Pd surfaces — Cesare Franchini¹ and •Raimund Podloucky² — ¹Faculty of Physics, Univ. Vienna — ²Faculty of Chemistry, Univ. Vienna

The research of oxide-metal hybrid structures with reduced dimensionality is of interest for nanotechnology. By means of density functional theory (DFT) we study the formation and the physical characterization of MnO_x nanostructures on the Pd (1 1 17), (1 1 19) and (1 1 21) vicinal surfaces[1]. Experimentally it is found that the deposition of 0.1 ML of Mn atoms followed by oxidation, results in a regular decoration of the Pd step edges by mono-atomic rows of MnO_x structures which coexist with an oxygen-induced p(2×2) reconstruction on the flat terraces. The complete coverage of the (1 1 17) and (1 1 19) vicinal surfaces by Mn-oxide (0.75 ML) leads to the formation of a well ordered c(4×2)-Mn₃O₄ superstructure accompanied by a substrate-refaceting towards a (1 1 21) surface. On the basis of the calculated surface phase diagram and STM simulations the full structural and compositional details as well as the electronic properties of the Mn-oxide nanostructures are resolved and interpreted at low (Mn-oxide nanowires) and high (c(4×2)-Mn₃O₄) coverage.

[1] F. Li, F. Allegretti, S. Surnev and F. P. Netzer, Surf. Sci. 604, 143-147 (2010).