engleski

Shape analysis of carbon nanotube junctions

Using the eigenvectors of the Laplacian matrix of the graph describing the topology of a nanotube junction we have developed a shape analysis. The X, Y, Z relaxed Descartes coordinates of the atoms were calculated as a linear combination of the eigenvectors. We have obtained that the partial sums generated 3D structures only if they contained all the three bi-lobal eigenvectors of the Laplacian. We have found partial sums that produced satisfactory initial coordinates for molecular mechanics calculations.

carbon nanotubes ; junctions ; topological coordinates ; Laplacian matrix ; shape analysis

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