DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n=1-20) clusters

The geometries and energetic, electronic, and magnetic features of transition metal-doped germanium (TMGen with TM = Ru, Rh; n = 1-20) clusters are systematically studied by means of first principle computations on the basis of the density functional theory (DFT) approach. The doping TM atom largely participates to strengthen the Ge-n cluster stability by increasing the binding energies. A good stability is obtained for RuGe12, RhGe12, and RhGe14 clusters. The various explored isomers of TMGen clusters possess a total spin magnetic moment going from 0 to 2 mu(B), except for RhGe2 with 3 mu(B). These results open nice perspectives of these good candidate clusters for applications in nanoelectronics and nanotechnologies.