▎ 摘　　要

In this study, we have investigated the effects of adding a metal on the nonlinear, mechanical and charge transport properties of some small organic graphene nanoribons (GNRs) molecule. A theoretical investigation is done using the ab initio (rhf) and DFT (B3LYP and BPBE) methods with the 6-31+g(d,p) basis set integrated in Gaussian 09. Results reveals that the metalated GNRs have higher nonlinear optical activity than the virgin counterpart. Interestingly these GNRs metal derivatives also have remarkable nonlinear optical effect in comparison to the classical push-pull organic crystal; para-nitroaniline and urea. Other remarkable results show that as compared to the starting GNRs the metalated counterparts are excellent ambipolar charge transport carriers better than the prototypic electron transport Alq3 (tris(8-hydroxyquinolinato)aluminum(III), and hole tranport TPD (N,N0-diphenyl-N,N0-bis(3-methlphenyl)-(1,10-biphenyl)-4,40-diamine. However, the metal derivative have diminished mechanical stability than the starting molecule. Metalated GNRs could therefore serve as potential candidates for the fabrication of optoelectronic and photonic devices for second and third-order NLO application.