Electric field induced intra-molecular self-redox: superalkali Li3N3Mg as a candidate for NLO molecular switches

Abstract

A novel intra-molecular self-redox switch, Li₃N₃Mg, is constructed theoretically. Our investigation showed that a suitably oriented external electric field (OEEF) can drive a long-range excess electron transfer from Mg atoms to Li₃ rings. And subsequently, an interesting intra-molecular self-redox from Li₃²⁺N₃³⁻Mg⁺ to Li₃⁺N₃³⁻Mg²⁺ accompanying the large different electronic static first hyperpolarizability (β^e₀) is exhibited. The increase of the β^e₀ value constitutes an order of magnitude improvement from Li₃²⁺N₃³⁻Mg⁺ (34 986 a.u.) to Li₃⁺N₃³⁻Mg²⁺ (101 225 a.u.), which indicates that Li₃N₃Mg is a good candidate for a self-redox NLO molecular switch.