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Positional stability of some diamondoid and
graphitic nanomechanical structures:

A molecular dynamics study

G. Leach*, R.E. Tuzun, B.G. Sumpter, and D.W. Noid

Royal Melbourne Institute of Technology
and Oak Ridge National Laboratory

This is an abstract for a talk to be given at the
Fifth Foresight Conference on Molecular Nanotechnology.
The full paper is available at


Molecular dynamics simulations indicate positional stability to be an important issue in a wide variety of molecular nanotechnology applications. It can determine the difference between the success and failure of mechanical nanodevice designs. Diamondoid materials are proposed for many such designs in part because diamond is stiffer, stronger and lighter than most other materials. These properties should allow the problems of positional stability to be minimized while simultaneously minimizing atom count (bulk, molecular weight, etc.). Because of their synthetic availability and desirable mechanical properties, graphitic materials, in particular carbon nanotubes and buckyballs, are also components in many proposed nanomachine designs.

We present results of a molecular dynamics study of the positional stability of several diamondoid and carbon nanotube structures, including comparing similar functional designs made from both these materials. In particular, we investigate tubular and solid ``struts'' --- which, for example, could form part of the linear actuators required in a Stewart platform molecular positioning device --- and simple bearings composed of concentric carbon nanotube and diamondoid tubes. The effects of shearing, stretching, and other external forces on positional stability and nanomachine performance are examined. Finally, quantum mechanical results for some of these structures are compared with molecular dynamics results.

Research sponsored by the Division of Materials Sciences, Office of Basic Energy Sciences, U.S. Department of Energy under contract DE-AC05-96OR22464 with Lockheed-Martin Energy Research Corp.

*Corresponding Address:
Goeff Leach, Royal Melbourne Institute of Technology Department of Computer Science, 124 LaTrobe St., Melbourne, Victoria 3000, Australia, ph: +61 3 9660 3207, fax: +61 3 9662 1617, email:


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