Electrical-driven transport of endohedral fullerene encapsulating a single water molecule
Baoxing Xu and Xi Chen
Accepted
Encapsulating a single water molecule inside an endohedral fullerene provides an opportunity for manipulating the H2O@C60 through the encapsulated polar H2O molecule. Using molecular dynamic (MD) simulations, we propose a strategy of electrical-driven transport of H2O@C60 inside a channel, underpinned by the unique behavior of water molecule free from hydrogen-bonding environment. When an external electrical field is applied along the channel's axial direction, steady-state transport of H2O@C60 can be reached. The transport direction and rate depend on the applied electric intensity as well as the polar orientation of the encapsulated H2O molecule.