Abstract Submitted to the NANOTUBE-99 Workshop:

Route to plasticity and kink catalyzed chemistry for functinlaization of C and BN nanotubes is investigated via classical molecular dynamics (MD) and generalized tight-bonding quantum molecular dynamics (QMD) methods. The critical strain for plasticity of BN nanotube is found to be more than that for the similar C nanotube. A route to structural collapse of nanotubes is explored in which we find that accumulated strain drives the tube in a plastic deformation in which four-fold coordinated tetrahedral bonds form at the location of the collapse. This lowers the elastic limit of compressed nanotubes to much less than what was predicted earlier with classical MD potential methods alone. [1] The critical stress needed for this transition, as computed with QMD method, is in good agreement with experimental values observed for compressed nanotubes in polymer composites and graphite to diamond like transition in a bucky-onion pressure cell. Mechanical kink driven side-wall functionalization of C and BN nanotubes is also explored. We find that mechanical twisting and bending of the tubes enhance the binding energy (and lowers the cohesive energy) at kink or edge sites by 1-2 eV as compared to the reactivity of undeformed tubes. Highly localized selective functionalization and etching of sidewalls could thus be possible through kink catalyzed chemical reactivity of nanotubes. A preliminary example of the experimental evidence will be shown.[2]

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Last modification:   2020.07.24 (Friday) 20:31:33 EDT