Investigation of Structural and Optoelectronic Properties of Sc2O3 Nanoclusters: A DFT Study

Abstract

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was investigated in terms of the total and binding energies. In order to determine the origin of the species, transition states or stationary points, vibrational frequencies were calculated for the most stable configurations of (Sc2O3)n (n=1-5) nanoclusters. Optical properties of scandium oxide nanoclusters were discussed by using time-dependent density functional theory methods.