Switching from an electride-like molecule to the molecular electride K-F6C6H6 driven by an oriented external electric field

The exploration of innovative molecular switches has resulted in large developments in the field of molecular electronics. Focusing on a single molecular switch with different forms exhibiting different electride features, potassium-atom-doped all-cis 1,2,3,4,5,6-hexafluorocyclohexane K-F6C6H6 was studied theoretically. It was found that an oriented external electric field can drive excess electron transfer from the region outside of the K atom to that outside of F6C6H6. Subsequently, the electride-like molecule K-F6C6H6 (1) switches into the molecular electride K-F6C6H6MIDLINE HORIZONTAL ELLIPSISe- (3) through another electride-like molecule K-F6C6H6 (2). The static first hyperpolarizabilities (beta(0)) are increased over 12- and 5-fold when moving from 1 to 2 and 3, respectively. The rise of each beta(0) value constitutes an order of magnitude improvement. Between them, the different beta(0) values suggest that K-F6C6H6 is a good candidate for use as a multiple-response nonlinear optics switch. The order of the beta(0) values of 1-4 for M-F6C6H6 (M = Li and Na) coincide with that of K-F6C6H6, also exhibiting a switch effect.

Automated summary

The study focuses on a single molecular switch with different forms exhibiting different electride features, revealing that potassium-atom-doped K-F6C6H6 molecule can be transformed into a molecular electride under the influence of an external electric field. The research indicates that K-F6C6H6 is a promising candidate for a multiple-response nonlinear optics switch.