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

TL;DR

This study demonstrates that the conductance of H$_{2}$O@C$_{60}$ molecules can be precisely tuned by adjusting the water molecule’s position and dipole orientation inside the fullerene cage, enabling potential applications in molecular electronics and sensors.

Contribution

The paper introduces a novel approach to modulate molecular conductance internally within C$_{60}$ by controlling the position of encapsulated H$_{2}$O, supported by first-principles calculations.

Findings

Conductance varies up to 20% with H$_{2}$O position and dipole orientation.

Conductance is highly sensitive to the internal configuration of H$_{2}$O.

Proposes H$_{2}$O@C$_{60}$ as a platform for molecular electronic devices.

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.