Comparison between Iron and Cobalt Clusters in Terms of Chemical Catalysis

Abstract

The low-energy geometry and electronic structures of each of the nickel (Fen) and (Con) clusters were arrived at, where the number of n atoms that make up these groups ranges from 2 to 10 and this is based on the use of density functional theory (DFT) using generalized gradient approximation (GGA) taken from the method SIESTA. By searching for clusters with low-energy structures, new structures with low-energies were obtained. For each cluster size, the average bond length, binding energy, Vertical Ionization Potential (VIP) was calculated by this method. Low-energy structures of clusters are even for values n > 6 being linear in the plane, while stability showed that the clusters Fe10 and Co10 have the highest value of the binding energy. The VIP, show clear oscillations at odd and even values, indicating that Fe 2, 6,8,10 and Co 3,7,9 clusters have a higher stability compared to their neighboring clusters. In this research we have succeeded in studying some groups of iron and cobalt using DFT, and addressing their structural aspects in addition to their catalytic properties.