Study on structures, stabilities, electronic and magnetic properties of zirconium-doped magnesium clusters Zr2Mg n

Abstract

Transition metal zirconium-doped magnesium clusters, Zr2Mg n (n = 1–11), were studied through a collaborative combination of the CALYPSO code and DFT calculations. The results show that the Zr2Mg n clusters have a structural transition from 2D to 3D at n = 2. The octahedral and pentagonal bipyramidal structures act as the basic units of subsequent structures to produce many derivative clusters from n = 6. In all Zr2Mg n clusters, Zr atoms tend to occupy high coordination positions and bind to most Mg atoms. Charge analysis reveals an electron transfer from Mg to Zr and significant spd hybridization behaviour in Zr2Mg n . Stability calculation suggests that the pentagonal bipyramid Zr2Mg5 cluster has a prominent stability, which benefits from its closed-shell electronic structure. The subsequent bonding analysis indicates that the bond order is Zr-Zr > Zr-Mg > Mg-Mg in the Zr2Mg5 cluster. For most sizes of Zr2Mg n , doping of Zr atoms induces a certain amount of magnetic moments, where the Zr2Mg, Zr2Mg7, and Zr2Mg8 clusters all have the largest magnetic moment of 4 μ B.