Theoretical insights into single-pole quadruple-throw (SP4T) inorganic nonlinear optics molecular switch of Na(HCN)3Na: from superalkali to superalkalides

Seeking novel multi-response molecular switches have led to the ongoing development in the field of molecular electronics. Focusing on single-pole quadruple-throw (SP4T) nonlinear optics (NLO) molecular switch with alkalide and electride's characteristics, Na(HCN)(3)Na is theoretically constructed with two doped sodium atoms and three hydrogen cyanides. It has been found that the oriented external electric field can drive excess electrons to transfer from one Na atom to another. Subsequently, the electride-like superalkali Na(HCN)(3)Na (D-3h, off form) with zero dipole moment and very small static first hyperpolarizability (beta(e)(0)) switches into four superalkalides (C-3v, on forms) with considerably large ones. The increases in beta(e)(0) values from off to on forms constitute a 2-3 orders of magnitude. These large differences between them indicate that Na(HCN)(3)Na is a high-performance candidate for SP4T NLO switch.

Automated summary

The characteristics of a single-pole quadruple-throw (SP4T) nonlinear optics (NLO) molecular switch with alkalide and electride's characteristics, Na(HCN)(3)Na, were studied in this paper. It was found that an oriented external electric field can drive the transfer of excess electrons between two sodium atoms, resulting in a transition from an electride-like superalkali to four superalkalides forms with considerably larger values. The increase in the nonlinearity of the switch from off to on forms indicates that Na(HCN)(3)Na is a high-performance candidate for SP4T NLO switch.