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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
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
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

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



Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2018-12-02 am 11:54