NanoCap 1.0b13

Application and libraries for the generation of carbon fullerenes, nanotubes and capped nanotubes

Copyright (c) 2014 M. Robinson

Introduction

NanoCap provides both libraries and a standalone application for the construction of capped nanotubes of arbitrarily 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.

Requirements

NanoCap as a library with no GUI.

• NumPy - Version 1.6.2

• Scipy - Version 0.11.0

• sqlite3 Version 2.6.0

• C compiler (e.g. GCC)

• Fortran compiler (e.g. GFortran)

NanoCap + GUI from source

• Qt - Version 4.8.5

• PySide - Version 1.1.1

• VTK - Version 5.8

Licenses

NanoCap is distributed under the Creative Commons Attribution-NonCommercial 2.5 License (http://creativecommons.org/licenses/by-nc/2.5/). For a full description of this license see LICENSE.txt.

In addition, if NanoCap is used to produce published work please acknowledge the following papers:

1. Robinson M, Suarez-Martinez I, Marks N. A. Generalized method for constructing the atomic coordinates of nanotube caps. Phys. Rev. B 2013 87(15):155430.

2. Robinson M. Marks N. A. NanoCap: A Framework for Generating Capped Carbon Nanotubes and Fullerenes. Com. Phys. Comm. 2014 doi:10.1016/j.cpc.2014.05.029

In the standalone version of NanoCap, the following libraries are bundle but not modified:

• NumPy - Version 1.6.2

• Scipy - Version 0.11.0

• sqlite3 Version 2.6.0

• Qt - Version 4.8.5

• PySide - Version 1.1.1

• VTK - Version 5.8

The distribution licenses associated with each of the above are given in the ‘licenses’ folder which is bundled with both the source code and standalone application.

Each license is compatible with the Creative Commons Attribution-NonCommercial 2.5 License.