Structure, reactivity, and magnetism: adsorption of NH3 around Nin

Theoretical electronic structure studies of NH3 adsorption around Nin (n=1–4) were carried out within the density functional formalism. It is shown that the NH3 adsorption has a significant effect on the magnetism of the Nin clusters. Starting from bare clusters, the initial adsorption leads to a decrease in the Ni moments, which are completely quenched when the number of NH3 equals the number of Ni atoms. Further adsorption of NH3 leads to a reappearance of magnetism. Interestingly, the interplay between magnetism and adsorption is found to result from influences on the Ni–N interactions.