Mechanism of the Stoddart-Heath bistable rotaxane molecular switch.

Journal Article · Wed Jun 01 00:00:00 EDT 2005 · Proposed for publication in the Journal of the American Chemical Society.

OSTI ID:970712

Muller, Richard Partain ^[1]; Goddard, III, William A ^[1]; Deng, Wei-Qiao ^[1]

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1. California Institute of Technology, Pasadena, CA

We use quantum mechanics to characterize the structure and current-voltage performance of the Stoddart-Heath rotaxane-based programmable electronic switch. We find that the current when the ring is on the DNP is 37?58 times the current when the ring is on the TTF, in agreement with experiment (ratio of 10?100). This establishes the basis for iterative experimental?theoretical efforts to optimize systems for molecule-based electronics which we illustrate by predicting the effect of adding a group such as CN to the rotaxane.

• Research Organization: Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 970712
• Report Number(s): SAND2005-3594J; TRN: US201003%%70
• Journal Information: Proposed for publication in the Journal of the American Chemical Society., Journal Name: Proposed for publication in the Journal of the American Chemical Society.
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
PERFORMANCE
QUANTUM MECHANICS
CHEMISTRY