Srinidhi Mula; Lorenzo Dona; Bartolomeo Civalleri; Monique van der Veen (2022): Data for "Structure-Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/19168730.v1

Dataset

x choose version: version 2 - 2022-10-27 (latest)

• Theoretical and Computational Chemistry

density functional theory, Metal Organic Framework, Piezoelectric Energy Harvesting, Structure Property Relationship, zeolitic imidazolate frameworks

CC0

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by Srinidhi Mula , Lorenzo Dona , Bartolomeo Civalleri , Monique van der Veen

The research objective of this dataset is to compute and analyze the piezoelectric properties of a specific class of Metal-Organic Frameworks i.e, Zeolitic Imidazalote Frameworks (ZIFs). All the calculations were done by the DFT method and the software used is CRYSTAL17. With regard to that, this dataset contains 1) Representative input files of CRYSTAL17 that can be used to reproduce the calculations 2) The output files of all the calculations with the piezoelectric and mechanical properties of the ZIFs 3) Actual data in excel file with the different properties of ZIFs that are used for plotting in the reference publication 4) Detailed analysis of internal strain piezoelectric constant for all ZIFs in the study in an excel file.

• 2022-10-27 first online, published, posted

4TU.ResearchData

.d12 CRYSTAL17 input files, .out CRYSTAL output files, .xlsx

• Constructing polar rotors in metal-organic frameworks for memories and energy harvesting (grant code 759212) [more info...] European Research Council
• NWO 2019.043

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering
University of Turin, Department of Chemistry,