The Ground State Structures and Magnetic Properties of Zr_nNi (n=1-9) Clusters from First Principles Calculation

Abstract

The ground state structures and magnetic properties of ZrnNi (n = 1-9) clusters are studied by using first principles calculation. Firstly, we find the ground state configurations of ZrnNi (n = 1-9) clusters. Secondly, the magic clusters (Zr2Ni and Zr7Ni) of ZrnNi clusters are found by the comparisons of average binding energies, the second-order energy difference and energy gaps between the highest occupied orbital and the lowest unoccupied orbital of the ground state of ZrnNi clusters. Thirdly, the calculated results show that magnetic moment of ZrnNi (n = 1-2) clusters is 4 µB; however, the magnetic moment of ZrnNi clusters is about 2 µB for n = 3-9 (exception for n = 7). Finally, it is found that the magnetic moment of ZrnNi cluster mainly comes from Zr atom and Ni atom is the electron acceptor from the Mulliken population analysis.

The geometry, electronic and magnetic properties of Zr n Ni (n = 2-14) clusters: A first-principles jointed particle-swarm-optimization investigation

“…The Zr 3 Ni cluster is a tetrahedron with a C 3V point group. The same results are also found by Zhang et al [28], and it is also the same with the lowest energy structure of Zr 3 M(M = Fe, Co, Cr) [10,11,13]. The lowest energy structure of Zr 4 is a tetrahedron with T d symmetry [9].…”

“…Not surprisingly, the Zr 2 Ni cluster is a triangle with a C 2V point group. The same triangle geometry is also found in earlier reports about Zr 2 M (M = Ni, Fe, Co, Cr) [10,11,13,28]. Note that the lowest energy structure of Zr 3 is also a triangle structure [9].…”

“…The Zr 6 Ni cluster is a pentagonal bipyramid with a C 2v point group. The same structure is also obtained by Zhang et al [28], but the obtained structure of Zr 6 Ni is totally different with the reported result of Zr 6 Fe [10], which resembles a four-cornered bipyramid with a cap. The structures of Zr 7 [9] and Zr 6 Cr [10,11,13] is the metastable structure obtained by this paper which is 0.2758 eV higher than the lowest energy structure.…”

“…] (shown in table 1 and table 2 in SI). The Zr 4 Ni cluster are double cone with a C 3v point group, which is the same as the lowest energy structure of Zr 4 M (M = Ni, Fe, Co, Cr)[10,11,13,28] because Zhang et al reported the lowest energy structures of Zr 4 Ni also has C 3v point group. It is noteworthy that the Zr 5 clusters reported by Zhao et al[9] are triangular bipyramids with D 3h symmetry.…”

“…Although much attention have been paid to the zirconium-nickel alloy and metal glass [27], while to the best of our knowledge, there is only one paper discussing the geometries and magnetic properties of small sized zirconium-nickel clusters. In that paper, Zhang et al [28] have investigated the ground state structures and magnetic properties of Zr n Ni (n = 1-9) cluster using the first-principles method. The initial configuration was obtained by substitution of the M atom of the equilibrium configurations of Zr n M (M = Fe, Co) with Ni atom, or obtained by Ni atom blocking based on the balance configuration of Zr n cluster, replacement of Zr atom in Zr n+1 clusters, and so on.…”