Teitl: Research data from "The Influence of Support Materials on the Structural and Electronic Properties of Gold Nanoparticles – A DFT Study"

Dyfyniad
Engel J, Francis S, Roldan A (2018). Research data from "The Influence of Support Materials on the Structural and Electronic Properties of Gold Nanoparticles – A DFT Study". Cardiff University. http://doi.org/10.17035/d.2018.0064964028


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: 2018
Fformat y data: .xlsx, .py
Meddalwedd ofynnol: The .xlsx file can be opened with Microsoft Excel or other freeware programs such as OpenOffice or LibreOffice. The .py file is a Python 3 script.
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 2
DOI: 10.17035/d.2018.0064964028

Disgrifiad

These data were produced in course of a dispersion corrected density functional theory (DFT-D) study investigating the effect of commonly used support materials (MgO, C, CeO2) on small gold particles with up to 19 atoms. The Excel file (.xlsx) contains the energies of the supported metal clusters (in eV), the energies of the isolated clusters (in eV), adsorption energies (in eV), cohesion energies (in eV), detachment energies (in eV), average cluster-surface distances (in Å), average gold-gold distances (in Å), and charge of the metal clusters (in e). These values were used to create the plots shown in the article. The mismatch_calculator.py Python 3 script was used to calculate the geometric mismatch between the cluster interface and support surface.


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Diweddarwyd y tro diwethaf ar 2019-16-07 am 14:33