Quantum-mechanical characterization of (ZnO)n nanoclusters and their coronene composites

Abstract

Adsorption of zinc oxide Zn₈O₈ (n = 1–8) nanoclusters on coronene was studied through DFT calculations at B3LYP/6-31G (d,p) level. Electronic properties such as HOMO/LUMO energy gap (E_g), ionization potential (IP), electron affinity (EA), chemical hardness and chemical softness were analyzed to understand the sensing abilities of nano-cages for coronene. E_g of coronene nano-cages decreased significantly as the zinc oxide Zn_nO_n (n = 1–8) was adsorbed on the coronene and the E_g values were recorded to be in the range of 5.75–4.46 eV. It is observed that the alteration of E_g during the adsorption process was transmitted to the sensitivity of the adsorbent for the meticulous adsorbate. The most stable geometry according to the HOMO/LUMO energy gap was found to be Coronene-Zn₄O_4, while the less stable was Coronene-ZnO. The reactivity indicated the maximum conductance for zinc oxide Zn_nO_n (n = 1–8) adsorption on coronene. The highest chemical softness as well as electron affinity were recorded for Coronene-ZnO geometry, while the chemical hardness and ionization potential were higher in the case of Coronene-Zn₆O₆. Zinc oxide adsorption on coronene suggested it to be the best adsorbent for catalysis and magnetism. Such composites of ZnO nanoclusters over coronene exhibited excellent electronic and magnetic properties which suggested their numerous biological, environmental and pharmaceutical applications.