Switching From An Electride-Like Molecule To The Molecular Electride K-F6c6h6 Driven By An Oriented External Electric Field
PHYSICAL CHEMISTRY CHEMICAL PHYSICS(2021)
摘要
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.
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