Structural and electronic properties of CuO, CuO2 and Cu2O nanoclusters – A DFT approach

Abstract

The realistic structures of CuO, CuO2 and Cu2O were completely optimized using density functional theory approach. The different structures were optimized to study the structural stability, dipole moment, point symmetry, HOMO-LUMO gap, ionization potential, electron affinity and binding energy of CuO, CuO2 and Cu2O. The electronic properties of clusters were discussed in terms of HOMO-LUMO gap, density of states, ionization potential and electron affinity. This information will provide an insight for the synthesis of nanomaterials with proper geometry which finds its potential importance in engineering applications.