Interactions of PDA tetramers with the Au surfaces

Description

This dataset contains electrostatic difference potential (EDP) maps, density of states (DOS) spectra, and adsorption geometries of cyclic tetramers on the Au surface. The real polydopamine was modelled either as the cyclic tetramers in the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries with all units being the same - either catechol or quinone. Contains data on pristine molecule, across adsorption, side and top views of flat adsorption geometry, DOS spectra of pristine and adsorbed molecules, EDP maps, adsorption geometry, and DOS spectra for tetramers.

Dataset file

1. Interactions of PDA tetramers with the Au surfaces.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/wtq0-2m12

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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