Theoretical and experimental investigation of the electronic and optical properties of pure and interstitial nitrogen -doped (TiO2)n cluster

The structural and electronic properties of pure nitrogen-doped TiO2 nanoclusters are investigated using density functional theory with vibrational modes. We performed numerical simulation two methods based on theories at the Quantum Espresso/PBE Gaussian/B3LYP/631G (d) levels. a single (TiO2)n nanocluster also computed in this study. In both cases, interstitial substitutional Nitrogen doping all accessible sites was examined. For experiment, Supersonic Cluster Beam Deposition (SCBD) used to create films assemblies. Atomic force microscopy, X-ray photoelectron spectroscopy (XPS), UV–Vis spectroscopy, Raman techniques were characterize these samples. binding energies (Np, O2s, Ti 2p1/2, 2p3/2) N-doped estimated XPS spectral results. measurement confirmed previously stated reasoning about quantum size effect band gap nitrogen doped nanocluster. theoretical modes frequencies calculated B3LYP/6-31G via Gaussian16 code's implementation algorithm. good agreement between experimental results implies that significant advantage over positions. N–O vibration appeared TiO2, each dependent different cluster structure.