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Tuning the conductance of H2O@C60 by position of the encapsulated H2O

Journal Article


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Abstract


  • 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.

Publication Date


  • 2015

Citation


  • Zhu, C. & Wang, X. (2015). Tuning the conductance of H2O@C60 by position of the encapsulated H2O. Scientific Reports, 5 17932-1-17932-6.

Scopus Eid


  • 2-s2.0-84949511079

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=2658&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/1656

Has Global Citation Frequency


Start Page


  • 17932-1

End Page


  • 17932-6

Volume


  • 5

Place Of Publication


  • United Kingdom

Abstract


  • 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.

Publication Date


  • 2015

Citation


  • Zhu, C. & Wang, X. (2015). Tuning the conductance of H2O@C60 by position of the encapsulated H2O. Scientific Reports, 5 17932-1-17932-6.

Scopus Eid


  • 2-s2.0-84949511079

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=2658&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/1656

Has Global Citation Frequency


Start Page


  • 17932-1

End Page


  • 17932-6

Volume


  • 5

Place Of Publication


  • United Kingdom