Faiqa KhaliqSP19-R06-022Dr. Mazhar Amjad GilaniLHR TP 65232026-02-202020-02-20https://repository.cuilahore.edu.pk/handle/123456789/1970In current study, the effect of lanthanum doping over Al12N12 and Al12P12 nanocages has been investigated using density functional theory. The strong influence of lanthanum doping on geometrical, electronic, linear, and nonlinear optical properties of Al12N12 and Al12P12 nanocages has been observed. The results revealed that doped nanoclusters possess high thermodynamic stability upto -37.37 kcal/mol and HOMO-LUMO gap is reduced upto 0.89 eV. NBO analysis confirms the charge transfer from metal towards nanocage. The Partial Density of States (PDOS) and Total Density of States (TDOS) strongly support the formation of new HOMO energy level which contributes in the reduction of HOMO-LUMO orbital energy gap. Doping of lanthanum remarkably increases the first hyperpolarizability (βₒ) of the complexes. The highest first hyperpolarizability of 4.43 × 104 au is observed for La@endo-Al12N12 complex. The present investigations intrigue the designing of high performance NLO materials that can be beneficial for their use in modern optoelectronic applications.enDepartment of ChemistryChemistrySP19Dr. Mazhar Amjad GilanilanthanumgeometricalelectronicHOMO-LUMOThesis