Structure-NLO property relationships of Möbius helicene carbon nanohoop under an external electric field

Abstract

Many fascinating and interesting multifunctional materials can be obtained under the application of an external electric field, which has aroused extensive interest from experimental and theoretical researchers. In the present work, the relationship between the structure and properties of the Möbius helical carbon nanohoop was investigated by applying an external electric field (EEF). The results showed that the first hyperpolarizability (β_tot) was significantly enhanced by increasing the EEF to induce intramolecular charge transfer (CT). It had the largest β_tot when F_x = −50 × 10⁻⁴ or 50 × 10⁻⁴ a.u. The UV-Vis absorption spectra showed that the dipole moment difference (Δμ) was the decisive factor in determining the change in β_tot. The current work shows that the applied external electric field (EEF) is a promising strategy to improve nonlinear optical properties and can stimulate scientists' interest in Möbius helical configurations.