Simulations of the Visible, Infrared and Terahertz Properties of Doped Cyclo[18]carbon Molecules Using Tuned Exchange-Correlation Potential

Abstract

Cyclocarbon molecules are critical in understanding the carbon structure formation and the nature of the interaction between carbon atoms. In cyclocarbons, light elements such as H, O and N may interplay with rings to form doped cyclocarbon molecules. Such molecules show unique optical properties that have never been reported before. In this study, density functional theory with a tuned PBE functional (39% HF exchange) is employed to study the ground and excited states of a cyclo[18] carbon molecule (C18) and its doped variants C18M (M = H, Be, B, N, and O). The doping is shown to either make the UV-Vis spectra of C18 blue- or red-shifted depending on the spin brought by the dopant. Furthermore, introducing extra-atoms is found to cause the emergence of a new set of infrared modes in the structure under investigation. Finally, applying the molecular dynamic simulations enables one to observe the terahertz characteristics of C18M with frequencies up to 1.5 THz due to the propagation of a particular pattern along the carbon ring.