Nonlinear Optical (NLO) Response of Si₁₂C₁₂ Nanocage Decorated with Alkali Metals (M = Li, Na and K): A Theoretical Study

چکیده مقاله

Electronic structure and nonlinear optical (NLO) response of Si₁₂C₁₂ nanocage decorated with alkali metals (M = Li, Na and K) are investigated by means of density functional theory (DFT) and second order Møller–Plesset (MP2) calculations with 6 − 31 + G(d) basis set. The results of present study indicate that interaction of alkali metals with Si₁₂C₁₂ nanocage narrow the HOMO–LUMO gap of nanocage remarkably. It is shown that, decoration of Si₁₂C₁₂ with alkali metals play significant role in enhancement of first hyperpolarizability (β₀) and consequence NLO response of Si₁₂C₁₂ nanocage. © 2017, Springer Science+Business Media New York.