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Wei-Qiao Deng's

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Previous Research Projects


MACRO-FENA: molecular electronics

3M: organic semiconductor

GM: fuel cell for automobile

NSF: Carbon nanotube growth

MARCO-FENA (Back to top) (next) (2003-present)

Topic: Multi-scale approaches to molecular electronics

Brief description: This project is a collaborative project between UCLA (Stoddart group) and Caltech (Goddard group). The research focuses on using theoretical simulation to understand mechanisms in molecular electronics and also to assist new designs.

Project outcome and publications:

1. “Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch” Deng, W.-Q.; Muller, R. P.; Goddard, W. A., III;  Journal of the American Chemical Society, 126: 13562-13563, 2004.

·        Description: This paper reveals the mechanism of the rotaxane molecular switch from the theoretical view. It establishes the basis for iterative experimental-theoretical efforts to optimize systems for molecule based electronics.

·        Peer comment: This work has been reported in “Computational nanotechnology: modeling and theory are becoming vital to designing and improving nano-devices,” E. K. Wilson, Chemical & Engineering News, 81, 27-29, 2003. 

2. “Meccano on the nanoscale - A blueprint for making some of the world's tiniest machines,” A.H. Flood, R.J.A. Ramirez, W. -Q. Deng, R.P. Muller, W.A. Goddard, and J.F. Stoddart, Australian Journal of Chemistry, 57: 301-322, 2004.

·        Description: This paper reviews the recent progress of the molecular devices.

3. “Ultrafast proton-hopping molecular switch,” W. -Q. Deng, X. Xu, and W.A. Goddard, Journal of the American Chemical Society. Submitted.

·        Description: This work designed an ultrafast proton-hopping molecular switch that can switch at ps scale, which is required by the next generation information technology.

·        Peer Comment: This work was recommended as “excellent design” by reviewers.

4. “Electronic paper display design based on a tristable [2]catenane,” W. -Q. Deng, A.H. Flood, J.F. Stoddart, and W. A. Goddard, Journal of the American Chemical Society. Submitted.

·        Description: This work designed the first dye molecule that can switch colors between red, blue and green at different electric voltages. It promises an ultra-low cost, flexible and reflective display such as animated newspaper. 


3M: Organic Semiconductor (Back to top) (next) (2003-2004)

Topic: Towards a better understanding of organic electronics

Project outcome and publications:

6. “Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations,” W. -Q. Deng, and W. A. Goddard, Journal of Physical Chemistry B, 108: 8614-8621, 2004.

·        Description: This work developed a simple and fast model to predict reasonable hole mobilities of any organic semiconductors based on quantum mechanic corrected Marcus Hush model.

·        Peer comment: This work has been recognized as “excellent work” and “important insight” by reviewers.

7. “Ultra-high mobility arylbracelets for flexible electronics,” W. -Q. Deng, and W. A. Goddard, Journal of the American Chemical Society. Submitted.

·        Description: This work screened out a family of novel organic molecule that has ultra-high mobility. It may lead to a renovation of flexbile electronic technology if synthesized.


GM: Fuel Cell (Back to top) (2002-2003)

Topic: Fuel cell technologies for automobile

Project outcome and publications:

8. “New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation,” W. -Q. Deng, X. Xu, and W.A. Goddard, Physical Review Letters, 92: art. no. 166103, 2004. 

·        Description: This work designed a new generation of materials to maximize reversible H2 storage at room temperature and modest pressures (< 20 bars) especially for automobile application.

·        Peer comment: This work has been recognized as “interesting and important without doubts,” and “publishable at any high quality scientific journals including PRL” by reviewers.

9. “Fluorinated imidazoles as proton carriers for water-free fuel cell membranes,” W. -Q. Deng, V. Molinero, and W.A. Goddard, Journal of the American Chemical Society. In press.

·        Description: This work designed an alternative material (2,4,5-trifluoroimidazole impregnated Nafion) for use as a high temperature water-free membrane. It solves the critique issues, e.g., Pt poision by CO, in fuel cell by using this new material under higher temperature.

·        Peer comment: This work received recognitions including “Practically important and encouraging for initiating an immediate experimental test” from reviewers.


NSF: Nanotube growth (Back to top) (2001-2002)

Topic: Bimetallic catalyzed the growth of carbon nanotube

Project outcome and publications:

10. "A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Walled Carbon Nanotubes" W.-Q. Deng, X. Xu, and W.A. Goddard,
Nano Letter, 4: 2331-2335, 2004. 

·        Description: This work proposed a two-stage mechanism of carbon nanotube growth. It correctly explained the reason for bimetallic catalysts function much better than monometallic catalysts. 

·        Peer comment: This work has been recognized as “top 10% in nano letter". 


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California Institute of Technology

Division of Chemistry and Chemical Engineering

Materials and Process Simulation Center

Wei-Qiao Deng's homepage

Last updated on 05/04/2005