Abstract
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. Program summaryManuscript Title: NanoCap - A Generator for Capped Carbon Nanotubes and FullerenesAuthors: Marc RobinsonProgram Title: NanoCapJournal Reference:Catalogue identifier:Licensing provisions: Creative Commons Attribution-NonCommercial 2.5 (CC BY-NC 2.5)Programming language: Python, CComputer: Any system with Python (with NumPy and SciPy) and a C compiler.Operating system: Linux, OS-X, WindowsRAM: up to 4 GBKeywords: Molecular Modelling, Atomistic Simulation, Fullerene, NanotubeClassification: 16.1 Molecular Physics and Physical Chemistry—Structure and PropertiesExternal routines/libraries: NumPy [1], SciPy [2], EDIP [3], (GUI version: Qt+PySide [4], VTK [5])Nature of problem:The ability to readily produce arbitrary sized, low-energy fullerene and capped nanotube structures for molecular simulation.Solution method:Structures are generated using the dual lattice representation, which are subsequently optimised using physical carbon interatomic potentials.Running time:Scales dependent on the number of carbon atoms in the structure. For the C196 molecule 10 structures can be found in around 30 s on a single CPU.
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