Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rh_n, Rh_n~+, Rh_n~-; n=10-13]

摘要

We have carried out a systematic study for the determination of the structure and the fundamental state of neutral and ionic small rhodium clusters [Rh_n, Rh_n~+, Rh_n~-; n=10-13] using ab initio Hartree-Fock methods with a LANL2DZ basis set. A range of spin multiplicities is investigated for each cluster. We present the bond lengths, angles, and geometric configuration adopted by the clusters in its minimum energy conformation showing the differences when the clusters have different number of unpaired electrons. Also we report the vertical ionization potential and the adiabatic one calculated by the Koopmans’ theorem.