Substitutional doping with Fe of the zinc oxide ZnO(10-10) surfaces
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https://research-data.cardiff.ac.uk/articles/dataset/Substitutional_doping_with_Fe_of_the_zinc_oxide_ZnO_10-10_surfaces/27277098
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资源简介：
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).
提供机构：
Cardiff University
创建时间：
2019-01-21
