The magnetism of M13-doped cagelike structure of gold clusters (M = Fe, Ti)：density functional calculations

Abstract

The geometric and magnetic properties of M13 and M13-doped Au20 （M = Fe, Ti） clusters have been studied using the generalized gradient approximation based on the density functional theory. The optimized geometries of the clusters are close to the Ih structure within 0.006—0.05 nm tolerance. The lowest-energy spin states of the Fe13 and Fe13-doped Au20 clusters are 44 μB and 38 μB, respectively, while there is week ferromagnetic interaction between the Fe and Au atoms for the Fe13-doped Au20 cluster. On the other hand, the lowest energy spin states of the Ti13 and Ti13-doped Au20 clusters are 6 μB and 4 μB, respectively. The magnetic ordering is in a week ferromagnetic arrangement between the 12 surface Ti atoms and Au atoms, while in a week antiferromagnetic arrangement between the 12 surface Ti atoms and the core Ti atom. Comparing with the bare Fe13 and Ti13 clusters, the magnetic moments of Fe13 and Ti13 in Fe13-doped Au20 and Ti13-doped Au20 clusters are reduced by 6.81 μB and 2.88 μB, respectively.