Algorithm for Nanotubes Computer Generation with Different Configurations

Abstract

The algorithm here described concerns generation, visualization, and modification of molecular nanostructures of single-walled nanotubes (NTs) of particular configurations (armchair, zipper, multiple zipper, zigzag, or chiral) by means of a Graphical User Interface (GUI). NTs are made from a carbon graphene sheet created according to certain parameters defining required nanostructures. Generated NTs can easily be modified by replacing carbon atoms for nitrogen or boron, visualized and exported into a standard format useful as input to be analyzed and submitted to other applications in order to get optimized geometries and to carry out further calculations of molecular and electronic properties.

Keywords

• Nanotube graphical user interface
• Zipper nanotube computer generation
• Standard nanotube file format
• Multiple zipper nanotubes
• Modified nanotubes
• Zigzag nanotubes
• Armchair nanotubes
• Chiral nanotubes
• Object oriented algorithms
• Java applications.