Research data from "The Influence of Support Materials on the Structural and Electronic Properties of Gold Nanoparticles – A DFT Study"
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.
Research results based upon these data are published at http://doi.org/10.1039/C9CP03066B
Funding
Computational methods for particles decorated material design of prime catalytic interest (2016-02-01 - 2017-01-31); Roldan Martinez, Alberto. Funder: Royal Society:RG150190
Computational Modelling of the Formation and Stability of Supported Particles of Catalytic Importance
Engineering and Physical Sciences Research Council
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Specialist software required to view data files
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.Language(s) in dataset
- English-Great Britain (EN-GB)
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