Stoichiometric reconstruction of the Al<sub>2</sub>O<sub>3</sub>(0001) surface.

Hütner, Johanna I; Conti, Andrea; Kugler, David; Mittendorfer, Florian; Kresse, Georg; Schmid, Michael; Diebold, Ulrike; Balajka, Jan · Science · 2024

basic_science · Level V

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Abstract

Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. We imaged the basal (0001) plane of α-aluminum oxide (α-Al<sub>2</sub>O<sub>3</sub>) using noncontact atomic force microscopy with an atomically defined tip apex. The surface formed a complex ([Formula: see text] × [Formula: see text])<i>R</i>±9° reconstruction. The lateral positions of the individual oxygen and aluminum surface atoms come directly from experiment; we determined with computational modeling how these connect to the underlying crystal bulk. Before the restructuring, the surface Al atoms assume an unfavorable, threefold planar coordination; the reconstruction allows a rehybridization with subsurface O that leads to a substantial energy gain. The reconstructed surface remains stoichiometric, Al<sub>2</sub>O<sub>3</sub>.