Study of electrostatic potential surface and molecular orbitals of O4 nano cluster by first principles
By Onkar Prasad, Leena Sinha, Neeraj Misra, Amarendra Kumar, Vijay Narayan, Rajesh Kumar Srivastava, Hriday Narayan Mishra
ABSTRACT
Study of properties of nanoclusters are important from various fundamental and applications point of view. The study of frontier orbitals, molecular electrostatic potential surface of O4 oxygen nano cluster in the puckered square (O4A) and the pinwheel (O4B) geometry has been carried out using the first principles. The MEP surface has been used to predict the active sites for electrophilic and nucleophilic interactions in both the O4 cluster geometries.
Keywords : Frontier orbitals, Nano cluster, MEP, Cluster energy
