N-2 ADSORPTION AROUND SMALL NI-N, (N=2-4) CLUSTERS

The nature of N-2 adsorption and its effect on the geometries, electro nic structure and magnetism of Ni-n (n = 2-6) clusters has been studie d using a linear combination of atomic orbitals-molecular orbital appr oach within the local density functional scheme. The adsorption sites in small clusters are found to be similar to those on bulk surfaces. T he principal effect of N-2 adsorption is a demagnetization upon satura tion coverage. The Ni-Ni bonds are dilated but the geometrical structu res are left intact. The studies show that the recent chemical methods for determining the geometrical structure of clusters can provide inf ormation on structure of bare clusters.