Hütner, J. I., Conti, A., Kugler, D., Mittendorfer, F., Kresse, G., Schmid, M., Diebold, U., & Balajka, J. (2024). Stoichiometric reconstruction of the Al₂O₃(0001) surface. Science, 385(6714), 1241–1244. https://doi.org/10.1126/science.adq4744
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-Al₂O₃) using noncontact atomic force microscopy with an atomically defined tip apex. The surface formed a complex (√31×√31)R±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, Al₂O₃.
