First-principles study on the structure, electronic and magnetic properties of HoSin (n = 1–12, 20) clusters

The structure, electronic and magnetic properties of HoSin(n = 1–12, 20) clusters have been widely investigated by first-principles calculation method based on density functional theory (DFT). From our calculation results, we find that for HoSin(n = 1–12) clusters except n = 7, 10, the most stable structures are a replacement of Si atom in the corresponding pure Sin+1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSin(n = 2, 5, 8, 11) clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSin(n = 1–12, 20) clusters mainly comes from 4f electron of Ho, and never quenches.