Journal of Chemical Physics, Vol.120, No.24, 11901-11904, 2004
Magnetic enhancement and magnetic reduction in binary clusters of transition metal atoms
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. (C) 2004 American Institute of Physics.