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

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