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Energetics, Structure, Mechanical and Vibrational Properties of Carbon Nanotubes and Nanofibers

G. Gao, T. Cagin*, and W. A. Goddard, III

California Institute of Technology

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

We will present extensive molecular mechanics and molecular dynamics studies on the energetics, structure, mechanical and vibrational properties of carbon nanotubes and nanofibers using an accurate interaction potential which is optimized for graphite. These simulation studies are carried out using a Massively Parallel Simulation Program MPSim at the Materials and Process Simulation Center, MSC.

We explored the packing of 10-10 single wall nanotubes and obtained the optimal lattice as triangular lattice with lattice constant 16.7 A for zig-zag form. Using the second derivatives we determined bulk modulus Young modulus and Poisson ratio for zig-zag and arm-chair forms along with pertinent vibrational modes and frequencies.

We also carried out computational experiments on the fibers under tensile compressive, bending and twisting loads to study the mechanical stability of each case.

Furthermore, we have explored structures and energetics of the nanotubes such as (10,10),(20,20), (30,30),(40,40), ..., (100,100) and the resulting tori tori of varying circumference.

*Corresponding Address:
Dr. Tahir Cagin, Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125, ph: 818-395-2728, fax: 818-585-0918, email:
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