Gate control of artificial single-molecule electric machines

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

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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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ASJC Scopus subject areas

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

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