Abstract
The geometric structures, relative stabilities, magnetic properties of Mo-doped gold clusters Au n Mo(n = 1–10) have been investigated at the PBE1PBE/def2TZVP level of theory. The results show that molybdenum doping has a significant effect on the geometric structures and electronic properties of Au n Mo(n = 1–10) clusters. For the lowest energy structures of Au n Mo(n = 1–10), the two dimensional to three dimensional transition occurs at cluster size n ≥ 8, and their relative stabilities exhibit odd–even oscillation with the change of Au atom number. It is found that charge in corresponding Au n Mo clusters transfers from Mo atom to Au n host in the size range n = 1–7, whereas the charge in opposition direction in the size range n = 8–10. In addition, the magnetic properties of Au n Mo clusters are enhanced after doping single Mo atom into the corresponding gold clusters. Our results are valuable for the design of magnetic material.
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