N 2 adsorption around small Ni n ( n=2−4) clusters

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The nature of N 2 adsorption and its effect on the geometries, electronic structure and magnetism of Ni n ( n=2−6) clusters has been studied using a linear combination of atomic orbitals-molecular orbital approach within the local density functional scheme. The adsorption sites in small clusters are found to be similar to those on bulk surfaces. The principal effect of N 2 adsorption is a demagnetization upon saturation coverage. The NiNi bonds are dilated but the geometrical structures are left intact. The studies show that the recent chemical methods for determining the geometrical structure of clusters can provide information on structure of bare clusters.