bimetallic culsters; magnetism; density functional theory
【摘要】
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 Conexcept 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.
