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

Dyfyniad
Santos Carballal D, Cadi-Essadek A, de Leeuw NH (2020). Substitutional doping with Ag of the zinc oxide ZnO(10-10) surfaces - data. Cardiff University. http://doi.org/10.17035/d.2019.0081500252


Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
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: 2020
Fformat y data: .txt
Meddalwedd ofynnol: Any text editor.
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2019.0081500252

Disgrifiad

The substitutional doping with Ag 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 one of the major components for chemical sensors used to discriminate and detect volatile organic compounds (VOCs) in hazardous environments. The novel surface functionalisation approach followed here included using both transition metal dopant atoms and noble bimetallic alloy nanoparticles to reduce the detection limit of VOCs. The data described here are the ASCII files containing the atomic charges, displacements and spin moments of the Ag-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/D0TA03224G



Allweddeiriau

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

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2020-14-05 am 09:04