Alkaline-earthide: A new class of excess electron compounds Li-C6H6F6-M (M = Be, Mg and Ca) with extremely large nonlinear optical responses

Abstract Based on all-cis-1,2,3,4,5,6-hexafluor-ocyclohexane C6H6F6 (1), a new class of excess electron compounds, alkaline-earthides, Li-1-M (M = Be, Mg and Ca) with extremely large nonlinear optical (NLO) responses has been designed. Alkaline-earth M plays an important role in obtaining pretty small transition energies (0.520–0.621 eV) between the ground state and the crucial excited state. Consequently, the alkaline-earthides have large first hyperpolarizabilities (β0) up to 3.51 × 106 au. Our results indicate that the alkaline-earthides may be a novel idea for designing for high-performance NLO materials.