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

Electronic structure and nonlinear optical (NLO) response of Si12C12 nanocage decorated with alkali metals (M = Li, Na and K) are investigated by ab initio quantum chemistry method. The results of present study indicate that interaction of alkali metals with Si12C12 nanocage narrow the energy 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.

کلیدواژه ها:

Si12C12 nanocage ، Alkali metals ، Hyperpolarizability