Magnetic enhancement and magnetic reduction in binary clusters of transition metal atoms

J Chem Phys. 2004 Jun 22;120(24):11901-4. doi: 10.1063/1.1752878.


Electronic and magnetic properties of small binary clusters containing one or two transition metal atoms are investigated using ab initio calculations with a view to explain the experimentally observed magnetic enhancement/reduction in these systems. As the present investigations do not rely on spin-orbit effects, our results reveal the enhancement or reduction in the magnetic moment to depend on two main factors; namely geometry and, most importantly, the d-band filling. The results can be used as a guide in the experimental synthesis of high density magnetic grains.