PASCAL - Pattern Analysis, Statistical Modelling and Computational Learning

Shape analysis of polyhex carbon nanotubes and nanotori
Tomaž Pisanski, Ante Graovac, István László and Dejan Plavšić
In: 23rd MATH/CHEM/COMP Course and Conference, 10-13 Jun 2008; 16-21 Jun 2008, Verbania, Italy; Dubrovnik, Croatia.

Abstract

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.

EPrint Type:Conference or Workshop Item (Talk)
Project Keyword:Project Keyword UNSPECIFIED
Subjects:Theory & Algorithms
ID Code:8280
Deposited By:Boris Horvat
Deposited On:21 February 2012