Tuning the conductance of H$_{2}$O@C$_{60}$ by position of the encapsulated H$_{2}$O

Chengbo Zhu; Xiaolin Wang

paper

Tuning the conductance of H $_{2}$ O@C $_{60}$ by position of the encapsulated H $_{2}$ O

arXiv:1412.1168

Abstract

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.

Tuning the conductance of H2​O@C60​ by position of the encapsulated H2​O

Abstract

Tuning the conductance of H $_{2}$ O@C $_{60}$ by position of the encapsulated H $_{2}$ O