Theoretical prediction of structural and magnetic properties of small rhenium boride clusters RemBnRemBn (m=1–3m=1–3, n=1–3mn=1–3m)

For the small rhenium boride clusters, we carried out detailed calculations based on density-functional theory. The results indicate that the ratio of boron to rhenium with 2:1 and 4:3 possess higher stability among considered RemBnRemBn (m=1–3m=1–3, n=1–3mn=1–3m) clusters, which the ratio with 2:1 was also found in the corresponding bulk phase. In addition, we also investigated the magnetic moment of RemBnRemBn clusters. The results show that the magnetic moment of Re2B6Re2B6 cluster is as high as 4μB4μB. Furthermore, the origin of the magnetic moment is analyzed and discussed.