Abstract
Using first principle calculations, geometry, binding energies and magnetic moments of Nin and Nin−1Mn (n=2−8) clusters are reported. The stability of the clusters is discussed in terms of binding energy. The relative stability is examined using the second order energy difference. Structures of Nin and Nin−1Mn clusters are similar. The bimetallic clusters have higher magnetic moments. We have investigated the adsorption of NO molecule on these clusters since it is one of the crucial steps for activation of catalytic oxidation/reduction process. The adsorption of NO molecule is energetically more favored on bimetallic clusters. NO molecule prefers to be adsorbed near the Mn atom site. Bader charge analysis shows that electrons are transferred from metal cluster to NO molecule.
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