A new, parametrized many-body tight-binding model is proposed for calculating the potential energy surface for aluminum nanoparticles. The parameters have been fitted to reproduce the energies for a variety of aluminum clusters (Al 2, Al 3, Al 4, Al 7, Al 13) calculated recently by the PBE0/MG3 method as well as the experimental face-centered-cubic cohesive energy, lattice constant, and a small set of Al cluster ionization potentials. Several types of parametrization are presented and compared. The mean unsigned error per atom for the best model is less than 0.03 eV.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jan 2005|