Conceptual DFT and TDDFT study on electronic structure and reactivity of pure and sulfur doped (CrO3)n (n = 1–10) clusters

Abstract

Different isomers of (CrO3)n (n = 1–10) cluster units have been investigated using Density functional approach. Their stability and reactivity has been analyzed by plotting chemical potential and HOMO-LUMO gap as a function of cluster size. The CrO3, (CrO3)6 and (CrO3)9 are identified as the most reactive species. Reactivity of each atomic site in the cluster has been interpreted using local reactivity descriptors called Fukui Function plots. The clusters have been doped with sulfur by adding it as substitutional impurity, effect of sulfur doping has been understood by analyzing excitation energies and absorption wavelengths using time dependent-DFT(TDDFT) at CAM-B3LYP level of theory.