Investigation of the stability of platinum clusters and the adsorption of nitrogen monoxide: First principles calculations

Density Functional Theory (DFT) calculations are performed to investigate the structural, energetic, electronic and magnetic properties of bare Ptn (n = 2–6, 8, 10, 13, 30 and 39) isomers. Our calculations show that small sized Pt configurations prefer to form planar structures, while for larger size clusters, the structures tend to be compact. The most stable isomers have been selected to study the adsorption of nitrogen monoxide molecule (NO) on them. Our results show that the most stable adsorption sites of NO on Pt clusters are the top site for Pt with n = 2–4, while the bridge site is favorable for the rest of the clusters (Pt with n = 5, 6, 39). Our findings show that the bridge site of large clusters softens the NO bond more than the top site of smaller clusters.