Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials

In this report, the geometric and electronic properties and static and dynamic hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via density functional theory methods. The thermal stability of the considered complexes is examined through interaction energy (E-int) calculations. Doping of alkali metal derives diffuse excess electrons, which generate the electride characteristics in the respective systems (electrons@complexant, e(-)@M@C6O6Li6, M = Li, Na, and K). The electronic density shifting is also supported by natural bond orbital charge analysis. These electrides are further investigated for their nonlinear optical (NLO) responses through static and dynamic hyperpolarizability analyses. The potassium-doped C6O6Li6 (K@C6O6Li6) complex has high values of second- (beta(tot) = 2.9 x 10(5) au) and third-order NLO responses (beta(tot) = 1.6 x 10(8) au) along with a high refractive index at 1064 nm, indicating that the NLO response of the corresponding complex increases at a higher wavelength. UV-vis absorption analysis is used to confirm the electronic excitations, which occur from the metal toward C6O6Li6. We assume that these newly designed organometallic electrides can be used in optical and optoelectronic fields for achieving better second-harmonic-generation-based NLO materials.

Automated summary

This study analyzed the properties and hyperpolarizabilities of alkali metal-doped organometallics using density functional theory methods, showing high nonlinear optical responses and thermal stability. The electrides generated in these complexes exhibit potential for optical and optoelectronic applications, especially in second-harmonic-generation-based NLO materials.