Ping-yao Gan’s research while affiliated with Changchun University of Science and Technology and other places

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 F-z = 110 × 10-4 a.u. As the external electric field strength increases, the Li atom brings about different directions of charge transfer (CT). The natural population analysis (NPA) charge and the molecular electrostatic potential (ESP) results show that the intermolecular CT occurs from the Li atom to the corannulene with the F-z ranging from 0 to 100 × 10-4 a.u. Interestingly, when the external electric field reaches F-z = 110 × 10-4 a.u., the CT is oriented from the corannulene to the Li atom. Moreover, electron localization function (ELF) basins are presented under an F-z of 110 × 10-4 a.u., which indicates that Li@corannulene exhibits electride-like (e-⋯[Li@corannulene]+) molecules and lithiation salt (Li+[corannulene]-) under an F-z of 0 to 100 × 10-4 a.u. Significantly, the differences in charge transfer also contribute to a significant improvement in hyperpolarizabilities (βtot) during the conformation transition from lithiation salt (Li+[corannulene]-) to electride-like (e-⋯[Li@corannulene]+) molecules. This study explores the potential of Li@corannulene as a promising second-order NLO material, and the external electric field provides an efficient strategy for designing and developing NLO switching devices.

An intriguing double-nanoring structure was constructed via the integration of [8]CPP into [10]cyclacene. This work investigates the impact of EEFs in three specific directions. Under F x , [8]CPP-[10]cyclacene exhibits higher first hyperpolarizability than under F y and F z .

Helical bilayer nanographenes (HBNG) possess a unique structure and versatile properties, which are interested in extensive experimental and theoretical research. This study applied an external electric field to regulate electronic...

Carbon nanohoops compounds have attracted recently extensive attention due to aesthetically pleasing structures and unique properties. In order to reveal structure-property interaction between the size-dependence effect and the nonlinear optical...