A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift

Abstract

We present a theoretical investigation of the electric properties of two kinds of one-dimensional lithium bonded chains: (NC-Li)n and (NC-CC-Li)n (n = 1-8). The resulting (NC-Li)n and (NC-CC-Li)n were found to exhibit enhanced first hyperpolarizabilities (β 0) with increasing n, and a slight change in the absorption maximum wavelength λmax at the crucial transition. Comparing with (NC-Li)n, (NC-CC-Li)n exhibited particularly drastically enhanced β 0 values due to clearly enhanced coupled oscillators and double-degenerated charge transitions. β 0 is known to be the microscopic origin of the second-order non-linear optical (NLO) property, and λmax is an approximate measure of the transparency achievable, thus both are important indices of high-performance NLO molecules. Therefore, our investigations into one-dimensional lithium bond chains will be beneficial to understanding the relationship between β 0 and λmax, thus aiding the design of one-dimensional NLO materials with excellent transparence-efficiency.

Giant nonlinear optical response of fullerene polymer fragments: a DFT perspective

“…In this current study, the default electric field intensity of 0.00033 atomic units (a.u.) has been employed [31,45,46]. The numerical precision of 〈γ〉 for the C 60 molecule has been validated through a comparison of results obtained at the CAM-B3LYP/6-31G(d) level of theory for various electric field strengths ranging between 0.000167 and 0.000667 a.u.…”