Studies of rhodium nanoparticles using the first principles density functional theory calculations

Rhodium nanoparticles in the range of 2–55 atoms were investigated using density functional theory calculations. The binding energy increases from 1.74 eV/atom for the dimer to 4.61 eV/atom for the 55-atom cluster. The stability of these nanoparticles increases in the order of linear, planar, and high-density close-packed configurations. Analysis of the atom-resolved charge density and magnetic moment reveals that the atomic charge density only depends on the coordination number while the local magnetic moment depends not only on the coordination number but also on the coordination of the neighbouring atoms.