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  • Shape analysis of carbon nanotube junctions
    Graovac, Ante, 1945-2012 ; László, István, 1950- ; Pisanski, Tomaž
    Using the eigenvectors of the Laplacian matrix of the graph describing the topology of a nanotube junction we have developed a shape analysis. The ▫$\boldsymbol{X}, \boldsymbol{Y}, \boldsymbol{Z}$▫ ... relaxed Descartes coordinates of the atoms were calculated as a linear combimation of eigenvectors. We found that the partial sums generated three-dimensional structures only if they contained all three bi-local eigenvectors of the Laplacian. We obtained partial sums that produced satisfactory initial coordinates for molecular mechanics calculations.
    Vir: Proceedings of the inaugural meeting of the European Society of Mathematical Chemistry : Cluj, October 23-26, 2007 (Vol. 60, no. 3, 2008, str. 917-926)
    Vrsta gradiva - prispevek na konferenci
    Leto - 2008
    Jezik - angleški
    COBISS.SI-ID - 15023449

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