Tuning the conductance of H₂O@C₆₀ by position of the encapsulated H₂O
Zhu, Chengbo · Wang, Xiaolin
Original · EN
The change of conductance of single molecule junctions in response to various external stimuli is the fundamental mechanism for single-molecule electronic devices with multiple functionalities. We propose a concept that the conductance of molecule systems can be tuned from its inside. The conductance is varied in C₆₀ with encapsulated H₂O, H₂O@C₆₀. The transport properties of the H₂O@C₆₀-based nanostructure sandwiched between electrodes are studied using first-principles calculations based on the non-equilibrium Green's function formalism. Our results show that the conductance of the H₂O@C₆₀ is sensitive to the position of the H₂O and its dipole direction inside the cage with changes in conductance up to 20%. Our study paves a way for the H₂O@C₆₀ molecule to be a new platform for novel molecule based electronics and sensors.
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