Theoretical prediction of structural and magnetic properties of small RHENIUM BORIDE (cas 12355-99-6) clusters RemBn

Add time:08/12/2019    Source:sciencedirect.com

For the small RHENIUM BORIDE (cas 12355-99-6) 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 RemBn (m=1–3, n=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 RemBn clusters. The results show that the magnetic moment of Re2B6 cluster is as high as 4μB. Furthermore, the origin of the magnetic moment is analyzed and discussed.

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