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Description
In this dataset, a set of polydopamine (PDA) supramolecular junctions with linear and cyclic tetramers in different oxidation states (indolequinone , IQ or dihydroxyindole, DHI) in the scattering region are investigated. Electronic structure of the supramolecular junction with cyclic and linear PDA tetramers, including Electron density maps for the IQ and DHI moeities; Electron Localization Function maps showing localized electrons in IQ and DHI; Transmission pathways at the Fermi level for IQ and -0.5 eV below Fermi level for DHI; Projected local density of states plots of IQ and DHI.
Dataset file
2. Supramolecular junctions of the PDA tetramers.zip
11.9 GB,
S3 ETag
ae4b7cd4e5d36034847733704a422a31-24,
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File details
- License:
-
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CC BYAttribution - Raw data:
- Data contained in dataset was not processed.
- Software:
- QuantumATK - Atomistic Simulation Software
Details
- Year of publication:
- 2024
- Verification date:
- 2024-02-08
- Dataset language:
- English
- Fields of science:
-
- chemical sciences (Natural sciences)
- DOI:
- DOI ID 10.34808/dkzp-3k24 open in new tab
- Funding:
- Series:
- Verified by:
- Gdańsk University of Technology
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