About NanoCap

NanoCap provides a simple framework for constructing carbon fullerenes and nanotubes. Within this framework, NanoCap can be used as a standalone desktop application to aid projects involving the modelling of fullerenes or nanotubes. Alternatively, the NanoCap libraries can be embedded in pre-existing code to harness the core functionality of NanoCap without the overhead of interfaces.

NanoCap is written in a combination of Python, C and Fortran backed by an SQL database. Capitalising on the advantages inherent to each language allows for a flexible yet efficient framework. For a closer look at the code, algorithms and scientific theory behind NanoCap please consult the documentation.

Screen Shots

The NanoCap desktop application with 3D rendering and user interaction	Nanotube Construction	2D Projection (Schlegel) View
Structure Search	Comparing Structure Search Results	The NanoCap Database Viewer

Journal Publications

NanoCap is associated with two peer-reviewed publications. If you use NanoCap in your work, please cite the following:

• M. Robinson, I. Suarez-Martinez & N. A. Marks Generalized method for constructing the atomic coordinates of nanotube caps. Phys. Rev. B (2013) 87(15):155430.
• M. Robinson & N. A. Marks NanoCap: A Framework for Generating Capped Carbon Nanotubes and Fullerenes. Com. Phys. Comm. (2014) 185(10):2519-2526

License

NanoCap is distributed under the Creative Commons Attribution-NonCommercial 2.5 License . In addition to the linked description, a full description of this license and associated licences are bundled with the NanoCap application and source.

Acknowledgements

The NanoCap project has utilised a multitude of third-party libraries and utilities. Below is a comprehensive list of each resource:

Core

• NumPy
• SciPy
• SQLite3

Force Fields:

• EDIP (custom Python-Fortran interface)

Visualisation/GUI:

• VTK
• Qt (PySide)

Documentation:

• LaTex
• PlasTeX
• Pygments
• PyReverse
• Graphviz