“…For Ndef + , it was considered only its anionic structure (i.e., Ndef + + e -= Ndef). The presence of Ndef + species may not be common; however, they arise from synthetic defect-like structures 26 and is usually seen in the fitting of N1s XPS spectra. 57,58,68,69 The g-values (g xx , g yy and g zz ) were estimated with the aid of Orca 3.0.3 computational package, 70 in a DFT/B3LYP/6-31G(d,p) approach.…”