Many-body tight-binding model for aluminum nanoparticles

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.