Transport properties of the H2O@C60-dimer-based junction

Authors

Chengbo Zhu, University of WollongongFollow
Xiaolin Wang, University of WollongongFollow

RIS ID

102833

Publication Details

Zhu, C. & Wang, X. (2015). Transport properties of the H₂O@C₆₀-dimer-based junction. Journal of Physics: Condensed Matter, 27 (37), 375301-1-375301-8.

Abstract

Theoretical predictions play an important role in finding potential applications in molecular electronics. Fullerenes have a number of potential applications, and the charge flow from a single C₆₀ molecule to another becomes more versatile and more interesting after doping. Here, we report the conductance of two H₂O@C₆₀ molecules in series order and how the number of encapsulated water molecules influences the transport properties of the junction. Encapsulating an H₂O molecule into one of the C₆₀ cages increases the conductance of the dimer. Negative differential resistance is found in the dimer systems, and its peak-to-valley current ratio depends on the number of encapsulated H₂O molecules. The conductance of the C₆₀ dimer and the H₂O@C₆₀ dimer is two orders of magnitude smaller than that of the C₆₀ monomer. Furthermore, we demonstrate that the conductance of the molecular junctions based on the H₂O@C₆₀ dimer can be tuned by moving the encapsulated H₂O molecules. The conductance is H₂O-position dependent. Our findings indicate that H₂O@C₆₀ can be used as a building block in C₆₀-based molecular electronic devices and sensors.