SKM 2023 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 6: New Methods: Experiments and Theory
O 6.8: Vortrag
Montag, 27. März 2023, 12:15–12:30, GER 39
Structure discovery in AFM imaging of ice — •Fabio Priante1, Ye Tian2, Dong Guan2, Chen Xu1, Shuning Cai1, Niko Oinonen1, Peter Liljeroth1, Ying Jiang2, and Adam Foster1,3 — 1Department of Applied Physics, Aalto University, Helsinki FI-00076, Finland — 2International Center for Quantum Materials, Peking University, Beijing, 100871, China — 3WPI Nano Life Science Institute (WPI-Nano LSI), Kanazawa University
The interaction of water with surfaces is crucially important in a wide range of natural and technological settings. Using high-resolution AFM and STM, several studies have demonstrated the presence of water pentamers, hexamers, heptamers (and of their combinations) on a variety of metallic surfaces. However, in all these situations, the observed structures were completely flat, providing a relatively straightforward path to interpretation. To address more complex cases, while simultaneously alleviating the interpretation effort, we develop an automated workflow centered around a convolutional neural network (to extract atomic positions) and a neural network potential (to rapidly sort candidate structures with high accuracy). We test our workflow on several high-resolution AFM measurements of water clusters on Cu(111), whose understanding is challenging due to both their highly 3D configuration and to their large size. For each of them, we propose an underlying atomic structure, finally comparing the experimental images with simulated AFM from Density Functional Theory. These results provide new insights into the early phases of ice formation, which is a ubiquitous phenomenon ranging from biology to astrophysics.