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

Keywords

bimetallic culsters / magnetism / density functional theory

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