Tuning the conductance of H(2)O@C(60) by position of the encapsulated H(2)O

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.