External Electric Field Driven Conformations Transition between Lithium Salt and Electride-like Molecule: Intriguing NLO Switches in Li@Corannulene

The external electric field has emerged as a powerful tool for building molecular switches with excellent properties. In this work, we investigate the impact of an external electric field on the transition between lithium salt and electride-like molecule conformations in Li@corannulene. Remarkably, the distance between the Li atom and the corannulene bottom displays a sharp increase under the influence of an external electric field strength of