Interaction between Small Gold Clusters and Nucleobases: A Density Functional Reactivity Theory Based Study

Abstract

The thermodynamic and kinetic aspects associated with the interaction of small gold clusters (Aun, where n = 3–6) with nucleobases are assessed using a density functional reactivity theory based comprehensive decomposition analysis of stabilization energy scheme. It is observed that the trend of interaction between Aun clusters and nucleobases follows the order G > A > C > T > U. Also, the Watson–Crick base pair GC interacts with Aun clusters more preferably than that of the AT pair. The observed trend is further supported by conventional binding energy and transition-state calculations at B3PW91 and MP2 levels.