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Role of hydroxylation for the atomic structure of a non-polar vicinal zinc oxide

2021; Nature Portfolio; Volume: 4; Issue: 1 Linguagem: Inglês

10.1038/s42004-020-00442-6

2399-3669

Elin Grånäs, Michael Busch, Björn Arndt, Marcus Creutzburg, Guilherme Dalla Lana Semione, Johan Gustafson, Andreas Schaefer, Vedran Vonk, Henrik Grönbeck, Andreas Stierle,

Electronic and Structural Properties of Oxides

From the catalytic, semiconducting, and optical properties of zinc oxide (ZnO) numerous potential applications emerge. For the physical and chemical properties of the surface, under-coordinated atoms often play an important role, necessitating systematic studies of their influence. Here we study the vicinal ZnO([Formula: see text]) surface, rich in under-coordinated sites, using a combination of several experimental techniques and density functional theory calculations. We determine the atomic-scale structure and find the surface to be a stable, long-range ordered, non-polar facet of ZnO, with a high step-density and uniform termination. Contrary to an earlier suggested nano-faceting model, a bulk termination fits much better to our experimental observations. The surface is further stabilized by dissociatively adsorbed H2O on adjacent under-coordinated O- and Zn-atoms. The stabilized surface remains highly active for water dissociation through the remaining under-coordinated Zn-sites. Such a vicinal oxide surface is a prerequisite for future adsorption studies with atomically controlled local step and terrace geometry.