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

Citation
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


Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2018
Data format: .xlsx, .py
Software Required: 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.
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 2
DOI: 10.17035/d.2018.0064964028

Description

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



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Last updated on 2020-07-01 at 09:51