LAUSR

Endohedral open-cage fullerenes are one of the attractive types of fullerenes due to their interesting electronic properties which make it potentially promising for applications in molecular electronics. In this paper, a novel structure of Na+···Cl-@C50N5H5 with Na+ inside the cavity and Cl- at the opening of the open-cage fullerene is designed to explore the chemical bonding and interaction between the open-cage fullerene system C50N5H5 and NaCl salt. Further, the directional migration of Na+ was achieved by applying an external electric field (EEF) along the X-axis. Notably, when the EEF ranges from -85 to -86 × 10-4 au, Na+ sharply approaches Cl- to regain its ionic bonding character. In addition, the Wiberg bond index, electron localization function topological analysis, and interaction energy (Eint) of the structure under the effect of the EEF also experienced a series of interesting changes. We hope that this work will provide a new strategy for the design of innovative materials for molecular electronics.