Switching properties of Li–benzene complexes in a uniform electric field: a case where a “small” change makes a big difference

Abstract

The effect of a homogeneous static electric field on the Li–benzene complex in two configurations, one with a larger Li–C₆H₆ distance (“loose”) and one with a shorter distance (“tight”), has been investigated. The electric field has the same orientation as the direction of the dipole moments of the complexes. When the direction of the field intensity vector was the same as that of the dipole moment vector, optimization of the complex's geometry in one configuration resulted in switching it to the other one. Reversing the direction of the field then transformed the other configuration back to the original one. This switching behavior was observed beginning with the loose configuration and with the tight configuration. The geometrical and electronic parameters of the complex after four steps of the reversible switching have been calculated for a selected field intensity of 0.005 atomic units (a.u.), that is 0.257 V Å⁻¹.