Theoretical evaluation of a double–functional heterogeneous nano-sensor

Graphical abstract: - Highlights: • Adsorption of NO molecule was investigated on the surface of a novel heterogeneous C₁₆Zn₈O₈ nano-cluster. • Full optimization for all configurations revealed that the NO molecule was adsorbed on the both ZnO and C surface of nano-cluster. • The heterogeneous C₁₆Zn₈O₈ nano-cluster showed more conductivity after both NO adsorption processes. • The nano-cluster may be used as double-functional gas sensor for NO molecule detection. - Abstract: Given the special importance of nitric oxide (NO) in the areas of biology, particularly cancer–related incidents and also its diagnosis as a strong environmental pollutant, utilizing efficient ways for detection and monitoring NO molecule is a critical and essential issue. In order to achieve this goal, in this work, a heterogeneous C₁₆Zn₈O₈ nano-cage was selected as a novel sensor to investigate the adsorption of nitric oxide (NO) molecule using density functional theory (DFT) calculations. It was explored that heterogeneous C₁₆Zn₈O₈ nanoclusters could perform two adsorption performances: NO molecule was adsorbed from its O head on the ZnO surface of the cluster, where the positive Zn atom existed. On the other hand, the NO molecule was adsorbed from its N head on the carbon surface of the nano-cage, where a negative C atom was located. The analysis of energy, geometry, and electronic structure of various NO adsorptions on the both ZnO and carbon surface of the cluster were performed. The results indicated that, the NO adsorption processes in both sites significantly changed the electronic properties of the cluster by decreasing the HOMO/LUMO energy gap. The C₁₆Zn₈O₈ was transformed to a stronger semi–conductor substance upon the NO adsorption. We believe that this research work may open a new gate to explore novel nanostructured materials for investigating in the field of sensor and catalyst applications for biological and environmental issues.