Data for "Structure-Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study"
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
- Constructing polar rotors in metal-organic frameworks for memories and energy harvesting (grant code 759212) [more info...] European Research Council
- NWO 2019.043
University of Turin, Department of Chemistry,
- 797 bytes md5 README.txt
- 14,084 bytes md5 Piezoelectric and mechanical properties results_final.xlsx
- 175,008 bytes md5 Internalstrain_atomwise_b3lyp.xlsx
- 7,584 bytes md5 Representative_inputs.zip
- 39,132,701 bytes md5 Outputfiles_crystal17.zip
- download all files (zip)