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Shape Analysis of Polyhex Carbon Nanotubes and Nanotori

We applied shape analysis to nanotubes and nanotori by using the eigenvectors of their Laplacian matrices. The X, Y, Z Descartes coordinates of the atoms were calculated as linear combinations of these eigenvectors. We have found partial sums that produced satisfactory coordinates which can be used then as initial coordinates in molecular mechanics calculations of nanotubes and nanotori.

nanotubes ; nanotori ; carbon ; polyhex ; shape ; Laplacian matrix

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