Stoichiometric reconstruction of the Al$_{2}$O$_{3}$(0001) surface
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arXiv
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| Auteurs principaux: | , , , , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866909317658050560 |
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| author | Hütner, Johanna I. Conti, Andrea Kugler, David Mittendorfer, Florian Kresse, Georg Schmid, Michael Diebold, Ulrike Balajka, Jan |
| author_facet | Hütner, Johanna I. Conti, Andrea Kugler, David Mittendorfer, Florian Kresse, Georg Schmid, Michael Diebold, Ulrike Balajka, Jan |
| contents | Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. The basal (0001) plane of $α$-Al$_{2}$O$_{3}$ was imaged with noncontact atomic force microscopy with an atomically-defined tip apex. The surface forms a complex $({\sqrt31} {\times} {\sqrt31})R{\pm}9°$ reconstruction. The lateral positions of the individual O and Al surface atoms come directly from experiment; how these connect to the underlying crystal bulk was determined based on computational modeling. 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$_{2}$O$_{3}$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_19263 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Stoichiometric reconstruction of the Al$_{2}$O$_{3}$(0001) surface Hütner, Johanna I. Conti, Andrea Kugler, David Mittendorfer, Florian Kresse, Georg Schmid, Michael Diebold, Ulrike Balajka, Jan Materials Science Chemical Physics Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. The basal (0001) plane of $α$-Al$_{2}$O$_{3}$ was imaged with noncontact atomic force microscopy with an atomically-defined tip apex. The surface forms a complex $({\sqrt31} {\times} {\sqrt31})R{\pm}9°$ reconstruction. The lateral positions of the individual O and Al surface atoms come directly from experiment; how these connect to the underlying crystal bulk was determined based on computational modeling. 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$_{2}$O$_{3}$. |
| title | Stoichiometric reconstruction of the Al$_{2}$O$_{3}$(0001) surface |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2405.19263 |