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Computational Modeling of Molecular-Scale Switches and Molecular-Scale Electronic Digital Logic Circuits

David C. Moore, J. Christopher Love, Lisa Carlivati, Monica S. Ullagaddi, Mary Prochnow, Mark Cannarsa, Kevin Wegener, and James C. Ellenbogen*

Nanosystems Group, The MITRE Corporation
McLean, VA 22102

This is an abstract for a presentation given at the
Seventh Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is available on the web.


Qualitative arguments have been used elsewhere to develop designs for molecular-scale electronic digital logic circuits. In this presentation, it will be detailed how these designs are being accredited switch by switch and wire by wire, using detailed quantum modeling. This computer modeling shows quantitatively the current response to voltages applied across a molecular circuit structure, such as a molecular logic gate. Further, the quantum calculations predict that molecules can perform digital computations when electrical signals are passed through them. The calculated current vs. voltage graphs will be shown and explained for molecular diode switches, molecular transistors, and molecular logic gates. Further, it will be described how these detailed current vs. voltage calculations for molecules are being used to develop a molecular circuit design software tool. This tool is a kind of "Molecular SPICE" or "MolSPICE", which is to be applied to design molecular electronic computer circuits in a manner analogous to the well-known SPICE tool that is widely applied to design microelectronic computer circuits.

*Corresponding Address:
James C. Ellenbogen, Ph.D.
Principal Scientist, Nanosystems Group, The MITRE Corporation, Mailstop W635
1820 Dolley Madison Boulevard, McLean, VA 22102
Phone: (703) 883-5930; FAX: (703) 883-5963/1396
E-mail:; WWW:


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