DFT studies of electronic and nonlinear optical properties of a novel class of excess electron compounds based on multi-alkali metal atoms-doped Janus face C13H10F12

Abstract

Compared with the single-ring Janus face F₆C₆H₆, the three-ring Janus face C₁₃H₁₀F₁₂ has a larger surface, where multi-alkali metal atoms can be doped. By tuning the number of alkali metal atoms doped on both faces of C₁₃H₁₀F₁₂, three types of excess electron compound, that is, electrides, alkalides and alkaline-earthide-like molecules, can be obtained. We found that the number of Li atoms on the hydrocarbon face can determine the type of the excess electron compound, while the number of alkali metal atoms on the fluorocarbon face can adjust the distribution of excess electrons. Among these excess electron compounds, the alkaline-earthide-like molecules have the largest first hyperpolarizability up to 10⁵ a.u.