Probing the Structure-Property Relationships of Na + ···Cl - @C 50 N 5 H 5 under the External Electric Field.

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 - @C 50 N 5 H 5 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 C 50 N 5 H 5 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 ( E int ) 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.