THEORETICAL THERMODYNAMIC STUDY OF CO AND O2 ADSORPTION ON AU14 NANO CLUSTER

The Density of State and the Natural Bond Orbital calculations were carried out to study the oxidation of CO on Au14 nano cluster through two different mechanisms and determining the best mechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy, density of state and its thermodynamic properties. We calculated the energy band gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital and its role in the adsorption phenomenon.