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The change of conductance of single-molecule junction in response to various external stimuli is the fundamental mechanism for the single-molecule electronic devices with multiple functionalities. We propose the concept that the conductance of molecular systems can be tuned from inside. The conductance is varied in C 60  with encapsulated H 2 O, H 2 O@C 60 . The transport properties of the H 2 O@C 60 -based nanostructure sandwiched between electrodes are studied using first-principles calculations combined with the non-equilibrium Green’s function formalism. Our results show that the conductance of the H 2 O@C 60  is sensitive to the position of the H 2 O and its dipole direction inside the cage with changes in conductance up to 20%. Our study paves a way for the H 2 O@C 60  molecule to be a new platform for novel molecule-based electronics and sensors.

Tuning the conductance of H2O@C60 by position of the encapsulated H2O