Teitl: Substitutional doping with Fe of the zinc oxide ZnO(10-10) surfaces

Dyfyniad
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. http://doi.org/10.17035/d.2018.0054411689


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2018
Fformat y data: .txt
Meddalwedd ofynnol: Any text editor.
DOI: 10.17035/d.2018.0054411689

Disgrifiad

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



Allweddeiriau

Electronic Properties, Magnetic properties, Substitutional doping, Surface Chemistry, Wurtzites

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-05-02 am 10:23