NanoDesign: Concepts and Software for a Nanotechnology Based on Functionalized Fullerenes


Al Globus, MRJ, Inc. at NASA Ames Research Center, and Richard Jaffe, NASA Ames Research Center.


Eric Drexler [Drexler 92a] has proposed a hypothetical nanotechnology based on diamond and investigated the properties of such molecular systems. While attractive, diamonoid nanotechnology is not physically accessible with straightforward extensions of current laboratory techniques. We propose a nanotechnology based on functionalized fullerenes and investigate carbon nanotube based gears with teeth added via a benzyne reaction known to occur with C60 [Hoke 92]. The gears are single-walled carbon nanotubes with appended o-benzyne groups for teeth. Fullerenes are in widespread laboratory use and can be functionalized in many ways [Diederich 96]. Companion papers computationally demonstrate the properties of these gears (they appear to work) [Han 96] and the accessibility of the benzyne/nanotube reaction [Jaffe 96a]. This paper describes the molecular design techniques and rationale as well as the software that implements these design techniques. The software is a set of persistent C++ [Stroustrup 91] objects controlled by TCL [Ousterhout 94] command scripts. The c++/tcl interface is automatically generated by a software system called tcl_c++ developed by the author and described here. The objects keep track of different portions of the molecular machinery to allow different simulation techniques and boundary conditions to be applied as appropriate. This capability has been required to demonstrate (computationally) our gear's feasibility [Han 96]. A new distributed software architecture featuring a WWW universal client, CORBA distributed objects, and agent software is under consideration. The software architecture is intended to eventually enable a widely disbursed group to develop complex simulated molecular machines.

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