Projekteja vuodessa
Abstrakti
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.
Alkuperäiskieli | Englanti |
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Artikkeli | 2010853 |
Sivumäärä | 8 |
Julkaisu | Advanced Functional Materials |
Vuosikerta | 31 |
Numero | 32 |
Varhainen verkossa julkaisun päivämäärä | 13 toukok. 2021 |
DOI - pysyväislinkit | |
Tila | Julkaistu - 9 elok. 2021 |
OKM-julkaisutyyppi | A1 Julkaistu artikkeli, soviteltu |
Sormenjälki
Sukella tutkimusaiheisiin 'Integrating Bayesian Inference with Scanning Probe Experiments for Robust Identification of Surface Adsorbate Configurations'. Ne muodostavat yhdessä ainutlaatuisen sormenjäljen.Tietoaineistot
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CO-tip fm-nc-AFM simulations of 1S-camphor/Cu(111) stable configurations
Krejci, O. (Creator), 6 toukok. 2021
DOI - pysyväislinkki: 10.5281/zenodo.4710346
Tietoaineisto: Dataset
Projektit
- 4 Päättynyt
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QMKPFM: Quantum approach to modelling high resolution Kelvin Probe Force Microscopy
20/12/2019 → 04/03/2022
Projekti: EU: MC
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Laskennallinen tomografinen atomivoimamikroskopia
Liljeroth, P., Alldritt, B., Aapro, M., Choi, S. & Xu, C.
01/01/2018 → 31/12/2021
Projekti: Academy of Finland: Other research funding
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Mikroskooppisen rakenteen määritys tekoälyn avulla
Ghosh, K., Rinke, P., Li, J., Homm, H., Geurts, A., Himanen, L., Todorovic, M. & Kuchelmeister, M.
01/01/2018 → 31/12/2021
Projekti: Academy of Finland: Other research funding