Density functional study of the structural,electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer

Model core potential computations were performed for Rh₂, Rh₃, and Rh₄ clusters and their respective cations and anions using the linear combination of Gaussian‐type orbital, nonlocal spin density method. The optimized geometries, electronic and magnetic structures, binding and fragmentation energies, adiabatic ionization potentials, and electron affinities were determined. Results show that the ionization potentials, electron affinities, binding energies, and magnetic moments decrease with the cluster size. For Rh₂ and Rh₃ the most stable structures exhibit ferromagnetic properties, while Rh₄ in its ground state is found to be paramagnetic. The structures of minimum energy for the charged species often differs from the corresponding neutral one. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001