Structural, electronic and magnetic properties of ConRh (n=1–8) clusters from density functional calculations

The geometries, stabilities, electronic and magnetic properties of ConRh (n=1–8) clusters have been investigated systematically within the framework of the generalized gradient approximation density-functional theory. The results indicate that the most stable structures of ConRh (n=1–8) clusters are all similar to those of corresponding Con+1 clusters. Maximum peaks of second-order energy difference are found at n=2, 4 and 7, indicating that these clusters possess relatively higher stability than their respective neighbors. The magnetism of the ground state of alloy clusters all displays ferromagnetic coupling except for Co3Rh. In addition, the doped Rh atom exhibits an important influence on the magnetism of alloy clusters, e.g., compared with corresponding pure Con clusters, the local moment of Co atom is noticeably enhanced in ConRh alloy clusters at n=1, 2, 5, 6, 7 and 8, while reduced at n=3 and 4. Further analysis based on the average bond length, the charge transfer and the spin polarization has been made to clarify the different magnetic responses to Rh doping.