Stability, electronic and magnetic properties of small M-doped rhodium clusters

The geometries, relative stabilities, electronic and magnetic properties of small RhnM (M = Rh, Al, Co, V) (n ≤ 8) clusters were investigated by employing the density functional theory (DFT). CALYPSO method (structure analysis by a particle swarm optimization algorithm) was used to search the structures. The doping of V atom in Rh clusters can enhance the stability of host clusters due to the strong Rh-V interaction. The magnetic moment of Rh clusters can be enhanced by doping Co atom because of the large local magnetic moment of Co atom and the ferromagnetic coupling of Co and Rh atoms. Magnetic moments of the studied clusters are dominantly contributed by d electrons of metal atoms. •The isomers of RhnM (M = Rh, Al, Co, V) (n ≤ 8) clusters were obtained with DFT.•The doping of V atom in Rh clusters can enhance the stability of host clusters.•The magnetic moment of Rh clusters can be enhanced by doping Co atom.