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Curvature Dependent Reactivity of Fullerenes and Nanotubes

Seongjun Parkb, Kyeongjae Chob, Deepak Srivastava*, a

aNanotechnology at CSC/NAS (IN), NASA Ames Research Center,
Moffett Field, CA 94035-1000 USA

bMultiscale Simulation Lab, Stanford University
Stanford, CA 94035-4040 USA

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

 

Curvature dependent reactivity [1] of fullerenes and nanotubes are quantified via ab-initio total energy pseudo-potential density functional simulations.[2] Both fullerenes and nanotubes are considered as promising materials for nano-mechanical and nano-electronic applications. Many of the possible applications, however, may require the functionalization through mechano-chemical means. The curvature dependence is expressed through pyramidalization of carbon atoms, and more pyramadalization means increasing S-character and charge density in the pyramid. The changes in the total energy are separated into the competing strain energy and reaction energy terms that are quantified as functions of the degree of pyramadalization. The strain energy terms follow a universal quadratic behavior and reaction energies are related to strain energies through simple analytic functions. The universal expressions and resulting quatifications will be discussed and explained through H atoms' reactivity with C60 fullerene, (10,0) nanotube, and graphene sheet. Reactivity of H and P atoms within a fullerene (endo-fullerenes) will be discussed in the context of possible applications of endo-fullerenes in quantum computation and nanoelectronic applications.

  1. D. Srivastava, D. W. Brenner, J. D. Schall, K. D. Ausman, M. Yu and R. S. Ruoff, J. Phys. Chem. Vol 103, 4330 (1999).
  2. See for example M. C. Payne et. al. Reviews of Modern Physics, Vol 64, 1045 (1992).

*Corresponding Address:
Deepak Srivastava
Nanotechnology at CSC/NAS (IN), NASA Ames Research Center,
MS T27A-1
Moffett Field, CA 94035-1000 USA
Email: deepak@nas.nasa.gov
Web: http://www.nas.nasa.gov/~deepak/home.html



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