Stoichiometric reconstruction of the Al₂O₃(0001) surface

Autor(en)

Johanna I. Hütner, Andrea Conti, David Kugler, Florian Mittendorfer, Georg Kresse, Michael Schmid, Ulrike Diebold, Jan Balajka

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Technische Universität Wien

Journal

Science

Band

385

Seiten

1241-1244

Anzahl der Seiten

4

ISSN

0036-8075

DOI

https://doi.org/10.1126/science.adq4744

Publikationsdatum

09-2024

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik, 103043 Computational Physics

ASJC Scopus Sachgebiete

General

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/912866bf-2f23-474e-9b4e-2285edc1e489