Structural and magnetic properties of bimetallic Co n − 1Cr clusters with density functional theory

Abstract

We have investigated the structural and magnetic properties of small bimetallic Con − 1Cr (n = 2 − 9) clusters by means of spin-polarized density functional theory approach. We found the ground state structures of Con − 1Cr were very similar to those of pure Con except n = 3,6. The clusters were of high stability at n = 6. Magnetic moments showed an interesting size-dependent variation: the magnetic moments of Con − 1Cr can be obtained by minus 7µB for n = 2, 4, 6–9 or by plus 1µB for n = 5 from those of the Con counterparts. The different magnetic behavior stems from ferromagnetic alignment or ferrimagnetic alignment of Co and Cr atoms in Con − 1Cr, associated with their longer or shorter interatomic distances.