Title: Raw data for "DFT-Computed Trends in the Properties of Bimetallic Precious-Metal Nanoparticles With Core@shell Segregation"


Citation
Logsdail AJ, Paz-Bórbon LO, Downing CA (2018). Raw data for "DFT-Computed Trends in the Properties of Bimetallic Precious-Metal Nanoparticles With Core@shell Segregation". Cardiff University. http://doi.org/10.17035/d.2018.0045513133



Access Rights: Data can be made freely available subject to attribution

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk


Cardiff University Dataset Creators


Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2018

Coverage start date: 13/02/2012

Coverage end date: 30/09/2016

Data format: .xlsx

Software Required: Excel

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 1

DOI : 10.17035/d.2018.0045513133

DOI URL: http://doi.org/10.17035/d.2018.0045513133


Description

The data include the total energy obtained when performing the geometry optimisations, and the subsequent energies derived from these results. Also reported are the electronic energies for the lowest unoccupied molecular orbital, the singly occupied moelcular orbital and the highest occupied molecular orbital, and also the centre of mass of each specific angular momenta in the calculations; the relative charge in for each geometric sub-region of the nanoparticles; and the geometric strain for the core and shell atoms. All results are presented as a function of nanoparticle structure and composition.

Research results based upon these data are published at http://dx.doi.org/10.1021/acs.jpcc.7b10614


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Last updated on 2018-12-02 at 11:54