DOI: 10.1103/physrevb.73.075423
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Abstract: Carbon nanotubes ͑CNTs͒ can undergo collapse from their customary cylindrical configurations to ribbons. The energy minima corresponding to these two states are identified using either atomistic molecular mechanics or the theory of finite crystal elasticity with reduced dimensionality. The minimum energy path between these two minima is found using the nudged elastic band reaction-pathway sampling scheme. The energetics of CNT collapse is explored for both single-and multi-walled CNTs as well as small bundles.…

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