Stoichiometric reconstruction of the Al<sub>2</sub>O<sub>3</sub>(0001) surface
- Author(s)
- Johanna I. Hütner, Andrea Conti, David Kugler, Florian Mittendorfer, Georg Kresse, Michael Schmid, Ulrike Diebold, Jan Balajka
- 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-Al2O3) using noncontact atomic force microscopy with an atomically defined tip apex. The surface formed a complex ([Formula: see text] × [Formula: see text])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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Technische Universität Wien
- Journal
- Science
- Volume
- 385
- Pages
- 1241-1244
- No. of pages
- 4
- ISSN
- 0036-8075
- DOI
- https://doi.org/10.1126/science.adq4744
- Publication date
- 09-2024
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics, 103043 Computational physics
- ASJC Scopus subject areas
- General
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/912866bf-2f23-474e-9b4e-2285edc1e489