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

Dyfyniad
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. https://doi.org/10.17035/d.2018.0045513133

Manylion y Set Ddata

Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2018

Dyddiad dechrau creu'r data: 13.02.2012

Dyddiad gorffen creu'r data: 30.09.2016

Fformat y data: .xlsx

Meddalwedd ofynnol: Excel

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit

Nifer y ffeiliau yn y set ddata: 1

DOI : 10.17035/d.2018.0045513133

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

Disgrifiad

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