Supramolecular junctions of the PDA tetramers

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

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Attribution
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:

10.34808/dkzp-3k24

Funding:

Electrochemical Au-Minecraft: a new approach towards the impedimetric biosensing system

Series:

Electrochemical Au-Minecraft: a new approach towards the impedimetric biosensing system

Verified by:

Gdańsk University of Technology

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