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 C60 with encapsulated H2O, H2O@C60. The transport properties of the H2O@
C60-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 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.