NanoCap: A framework for generating capped carbon nanotubes and fullerenes

M Robinson and NA Marks, COMPUTER PHYSICS COMMUNICATIONS, 185, 2519-2526 (2014).

DOI: 10.1016/j.cpc.2014.05.029

NanoCap provides both libraries and a standalone application for the construction of capped nanotubes of arbitrary chirality and fullerenes of any radius. Structures are generated by constructing a set of optimal dual graph topologies which are subsequently optimised using a carbon interatomic potential. Combining this approach with a GUI featuring 3D rendering capabilities allows for the rapid inspection Of physically sensible structures which can be used as input for molecular simulation. (C) 2014 Elsevier B.V. All rights reserved.

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