Abstract: The ground-state structures of ZrnB(n=1-13) clusters were determined by using density functional theory (DFT). The second-order energy differences and fragmentation energies of the ground-state structures were calculated and discussed. The results indicated that the relative stabilities of Zr2B, Zr5B, and Zr12B were stronger than these of other sized clusters, especially Zr5B cluster possessed the highest stability. The electronic properties and magnetism were analyzed. The results showed that the energy gap of clusters presented an odd-even oscillation tendency along with n increase, especially, the energy gap of Zr12B cluster was as small as 0.015 eV, implying that Zr12B cluster possessed metallic-like features. The charge transfer gradually strengthened along with the n increase. For ZrnB(n=1-13) clusters but n=1 (ZrB), we found charge transferred fromBto Zr site. The magnetic moment of ZrB(5.000 μB) and Zr4B(3.000 μB) were bigger andthe totalmagnetic moment of ZrnB clusters mainly came fromthe localed 4d orbital of Zr atom.

Key words: ZrnB cluster, Ground-state structure, Electronic property, Magnetism