Embedded Atom Method (EAM) potentials have been fitted for the atomistic simulation of small, 2–
5 nm, binary, PtANi, nanoparticles completely from Density Functional Theory (DFT) total energy calculations.
The overall quality of the DFT calculations and the final potential is obtained through the independent
calculation of an array of properties of the pure metals and the stable alloys, which are
normally used for the fitting of interatomic potentials. The ability of the fitted potentials to simulate
nanostructures is evaluated by the reproduction of binary nanoslabs with thickness 1 nm, and nanoparticles
in the extreme case of the smallest icosahedrons possible, with diameter 0.6 nm. The used
approach requires high quality of convergence but otherwise low cost DFT as it is based on static total
energy calculations. It also provides objective criteria for the evaluation of the fitted potentials during fitting
and has been implemented with the open source code GULP