Structural, electronic, nonlinear optical properties and spectroscopic study of noble metals doped C60 fullerene using M06-2X

Structural, electronic, and nonlinear optical (NLO) properties of noble metals doped fullerenes (C60) were investigated using DFT calculations. The thermodynamic stability results reveal the stability of pristine and doped C60 structures. The doping of C60 nanocage with Ag, Au, and Pt atoms results in an increase in the reactivity with a charge transfer from carbon to noble metal atoms. The molecular reactivity descriptors show that PtC59 is the softest (S = 0.74 eV) compound with a high electrophilicity (omega = 18.36 eV) and lower gap energy (Eg = 2.69 eV). The QTAIM calculations indicate that the dopant atoms are bounded to the adjacent carbon atoms through partially covalent bonds. The TD-DFT analysis proves that the maximum absorption wavelength is achieved with PtC59. In addition, doping enhances the NLO properties where a maximum first hyperpolarizability value (1.1 x 104 au) was observed for PtC59 and the doped fullerene surface becomes more optically active.