Title: Substitutional doping with Fe of the zinc oxide ZnO(10-10) surfaces
Citation
Santos-Carballal D, Cadi-Essadek A-A, de Leeuw NH (2018). Substitutional doping with Fe of the zinc oxide ZnO(10-10) surfaces. Cardiff University. https://doi.org/10.17035/d.2018.0054411689
Access Rights: Creative Commons Attribution 4.0 International
Access Method: https://doi.org/10.17035/d.2018.0054411689 will take you to the repository page for this dataset, where you will be able to download the data or find further access information, as appropriate.
Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2018
Data format: .txt
Software Required: Any text editor.
DOI : 10.17035/d.2018.0054411689
DOI URL: http://doi.org/10.17035/d.2018.0054411689
The substitutional doping with Fe of the two non-polar terminations of the zinc oxide ZnO(10-10) surface has been investigated using density functional theory (DFT) calculations. Wurtzite ZnO is a candidate material for the detection of volatile organic compounds (VOC), which properties can be tuned through doping and decoration with clusters of metal oxide nanoparticles for the highly selective and sensitive detection of ethanol vapours. The data described here are the ASCII files containing the atomic charges, displacements and spin moments of the wurtzite ZnO bulk phase and the pristine as well as the Fe-doped ZnO(10-10) surfaces. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). Research results based upon these data are published at http://doi.org/10.1039/c8ta08985j
Description
Keywords
Electronic Properties, Magnetic properties, Substitutional doping, Surface Chemistry, Wurtzites
Related Projects
- Integrated computational solutions for catalysis (01/04/2015 - 30/11/2019)
