The stability, electronic, and magnetic properties of rare-earth doped silicon-based clusters

The rare-earth doped silicon-based clusters exhibit remarkable structural, physical, and chemical properties, which make them attractive candidates as building units in designing of cluster-based materials with special optical, electronic, and magnetic properties. The structural, stability, electronic, and magnetic properties of pure silicon Si_n + 1 (n = 1-9) and rare-earth doped clusters Si_nEu (n = 1-9) are investigated using the "stochastic kicking" (SK) global search technique combined with density functional theory (DFT) calculations. It was found that: 1) the ground state structures of pure silicon clusters tend to form compact structures rather than cages with the increase of cluster size; 2) the ground state structures for doped species were found to be additional or substitutional sites, and the rare-earth atoms tend to locate on the surface of the silicon clusters; 3) the average binding energy of the doped clusters increased gradually and exhibited the final phenomenon of saturation with the increase of clusters size. The average binding energy of doped clusters was slightly higher than that of pure silicon clusters of the same size, which indicated that the rare-earth atom encapsulated by silicon enhanced the stability of the silicon clusters to some degree; 4) the doped clusters have strong total magnetic moments, which mainly originated from the contribution of rare-earth atoms, whereas the contribution of silicon atoms were almost negligible. As the cluster size increased, the total magnetic moments of binary mixed clusters tended to be stable.