Electrical-driven transport of endohedral fullerene encapsulating a single water molecule

Baoxing XU*, Xi CHEN

*Corresponding author for this work

Research output: Journal PublicationsJournal Article (refereed)peer-review

29 Citations (Scopus)


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 simulations, we propose a strategy of electrical-driven transport of H 2O@C60 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@C60 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.

Original languageEnglish
Article number156103
Number of pages5
JournalPhysical Review Letters
Issue number15
Publication statusPublished - 12 Apr 2013
Externally publishedYes


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