1. Integrating Bayesian Inference with Scanning Probe Experiments for Robust Identification of Surface Adsorbate Configurations
- Author
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Milica Todorović, Benjamin Alldritt, Patrick Rinke, Peter Liljeroth, Jari Järvi, Ondřej Krejčí, Computational Electronic Structure Theory, Department of Applied Physics, Surfaces and Interfaces at the Nanoscale, Atomic Scale Physics, Aalto-yliopisto, and Aalto University
- Subjects
Surface (mathematics) ,Molecular adsorption ,Condensed Matter - Materials Science ,Materials science ,Matching (graph theory) ,Bayesian optimization ,Inference ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,02 engineering and technology ,Condensed Matter Physics ,Bayesian inference ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Electronic, Optical and Magnetic Materials ,0104 chemical sciences ,Biomaterials ,Identification (information) ,Adsorption ,Electrochemistry ,Biological system ,0210 nano-technology - Abstract
Controlling the properties of organic/inorganic materials requires detailed knowledge of their molecular adsorption geometries. This is often unattainable, even with current state-of-the-art tools. Visualizing the structure of complex non-planar adsorbates with atomic force microscopy (AFM) is challenging, and identifying it computationally is intractable with conventional structure search. In this fresh approach, cross-disciplinary tools are integrated for a robust and automated identification of 3D adsorbate configurations. Bayesian optimization is employed with first-principles simulations for accurate and unbiased structure inference of multiple adsorbates. The corresponding AFM simulations then allow fingerprinting adsorbate structures that appear in AFM experimental images. In the instance of bulky (1S)-camphor adsorbed on the Cu(111) surface, three matching AFM image contrasts are found, which allow correlating experimental image features to distinct cases of molecular adsorption., Comment: 9 pages, 4 figures, 1 table
- Published
- 2021
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