Gate control of artificial single-molecule electric machines

Liang Yan Hsu, Chun Yin Chen, Elise Yu-Tzu Li, Herschel Rabitz

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Artificial molecular machines are a growing field in nanoscience and nanotechnology. This study proposes a new class of artificial molecular machines, the second-generation single-molecule electric revolving doors (2G S-MERDs), a direct extension of our previous work [Hsu, L.-Y.; Li, E.-Y.; Rabitz, H. Nano Lett. 2013, 13, 5020]. We investigate destructive quantum interference with tunneling and conductance dependence upon molecular conformation in the 2G S-MERDs by using the Green's function method together with density functional theory. The simulations with four types of functionals (PBE, PZ, PW91, and BLYP) show that the 2G S-MERDs have a large on-off conductance ratio (>104) and that their open and closed door states can be operated by an experimentally feasible external electric field (∼1 V/nm). In addition, the simulations indicate that the potential energy difference between the open and closed states of the S-MERDs can be engineered. Conductance-gate electric field characteristics are also introduced to illustrate the operation of the 2G S-MERDs.

Original languageEnglish
Pages (from-to)4573-4579
Number of pages7
JournalJournal of Physical Chemistry C
Volume119
Issue number9
DOIs
Publication statusPublished - 2015 Mar 5

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Electric machinery
Electric fields
Nanoscience
Molecules
Potential energy
Nanotechnology
Green's function
Density functional theory
Conformations
molecules
electric fields
nanotechnology
functionals
Green's functions
simulation
potential energy
density functional theory
interference

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Gate control of artificial single-molecule electric machines. / Hsu, Liang Yan; Chen, Chun Yin; Li, Elise Yu-Tzu; Rabitz, Herschel.

In: Journal of Physical Chemistry C, Vol. 119, No. 9, 05.03.2015, p. 4573-4579.

Research output: Contribution to journalArticle

Hsu, Liang Yan ; Chen, Chun Yin ; Li, Elise Yu-Tzu ; Rabitz, Herschel. / Gate control of artificial single-molecule electric machines. In: Journal of Physical Chemistry C. 2015 ; Vol. 119, No. 9. pp. 4573-4579.
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