Electrical-Driven Transport of Endohedral Fullerene Encapsulating a Single Water Molecule

Abstract

Encapsulating a single water molecule inside an endohedral fullerene provides an opportunity for manipulating the H2O@C-60 through the encapsulated polar H2O molecule. Using molecular dynamic simulations, we propose a strategy of electrical-driven transport of H2O@C-60 inside a channel, underpinned by the unique behavior of a water molecule free from a hydrogen-bonding environment. When an external electrical field is applied along the channel's axial direction, steady-state transport of H2O@C-60 can be reached. The transport direction and rate depend on the applied electrical intensity as well as the polar orientation of the encapsulated H2O molecule. DOI: 10.1103/PhysRevLett.110.156103