Projects per year
Abstract
The charge-transfer (CT) interactions between organic compounds are reflected in the (opto)electronic properties. Determining and visualizing crystal structures of CT complexes are essential for the design of functional materials with desirable properties. Complexes of pyranine (PYR), methyl viologen (MV), and their derivatives are the most studied water-based CT complexes. Nevertheless, very few crystal structures of CT complexes have been reported so far. In this study, the structures of two PYRs-MVs CT crystals and a map of the noncovalent interactions using 3D electron diffraction (3DED) are reported. Physical properties, e.g., band structure, conductivity, and electronic spectra of the CT complexes and their crystals are investigated and compared with a range of methods, including solid and liquid state spectroscopies and highly accurate quantum chemical calculations based on density functional theory (DFT). The combination of 3DED, spectroscopy, and DFT calculation can provide important insight into the structure-property relationship of crystalline CT materials, especially for submicrometer-sized crystals.
Original language | English |
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Article number | 2301229 |
Number of pages | 10 |
Journal | Small Methods |
Volume | 8 |
Issue number | 7 |
Early online date | 25 Mar 2024 |
DOIs | |
Publication status | Published - 19 Jul 2024 |
MoE publication type | A1 Journal article-refereed |
Keywords
- 3D electron diffraction
- charge-transfer
- crystal
- density functional theory
- noncovalent interaction
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Dive into the research topics of 'Visualizing Noncovalent Interactions and Property Prediction of Submicron-Sized Charge-Transfer Crystals from ab-initio Determined Structures'. Together they form a unique fingerprint.Projects
- 3 Finished
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-: Center of Excellence in Life-inspired Hybrid Materials
Ikkala, O. (Principal investigator), Kang, J. (Project Member), Lin, Z. (Project Member), Miao, Z. (Project Member), Pi, H. (Project Member), Chandra, S. (Project Member), Gustavsson, L. (Project Member), Liang, C. (Project Member), Sheng, J. (Project Member), Fang, Y. (Project Member) & Hong, X. (Project Member)
01/01/2022 → 31/12/2024
Project: Academy of Finland: Other research funding
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post doc LYU: Plasmonics of two-dimensional transitional metal nitrides
Lyu, Z. (Principal investigator)
01/09/2020 → 31/08/2023
Project: Academy of Finland: Other research funding
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FinnCERES: Competence Center for the Materials Bioeconomy: A Flagship for our Sustainable Future
Mäkelä, K. (Principal investigator)
01/05/2018 → 31/12/2022
Project: Academy of Finland: Other research funding