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 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 based on 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.
Categories: cond-mat.mes-hall