Modulating the molecular third-order optical nonlinearity by curved surface of carbon skeleton

Abstract

ABSTRACTCurved π bowl compounds represent another class of the completely conjugated materials with quantum dot nature. Non-equivalent hybridisation type from rim to hub carbon atoms in curved π bowl compound triggers anisotropic physical properties. With density functional method (CAM-B3LYP) and response theory calculations, curved π bowl compounds exhibit large radial and axial component ratio for its polarisability and the second hyperpolarisability. More importantly, they possess larger effective mass second hyperpolarisability (γmass) and nondiagonal components (γxxyy) compared to C60. Except the static properties, the dispersion characters of dynamic cubic response of curved π bowl compounds have been analysed in large frequency range.