PASCAL - Pattern Analysis, Statistical Modelling and Computational Learning

Shape analysis of carbon nanotube junctions
Tomaž Pisanski, Ante Graovac and István László
MATCH Commun. Math. Comput. Chem. (Krag.) Volume 60, Number 3, pp. 917-926, 2008. ISSN 0340-6253


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 thre-dimensional 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.

EPrint Type:Article
Project Keyword:Project Keyword UNSPECIFIED
Subjects:Theory & Algorithms
ID Code:8267
Deposited By:Boris Horvat
Deposited On:21 February 2012