The geometric structure of deformed nanotubes and the topological coordinates.

J Chem Inf Comput Sci

Department of Theoretical Physics, Institute of Physics, Budapest University of Technology and Economics, H-1521 Budapest, Hungary.

Published: June 2003

After summarizing the harmonic approach to topological coordinates and the null space embedding of graphs, three-coordinated tiling of the plane by hexagons, pentagons, and heptagons are presented and used for the construction of tubular, toroidal, and helical carbon structures. Physically realistic 3D geometries are formed from the corresponding adjacency matrices, and the final structure was obtained with the help of Brenner-potential based molecular mechanics methods.

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Source
http://dx.doi.org/10.1021/ci020070kDOI Listing

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