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.
Highlights
Nanotubes (NTs) are a family of compounds having properties as conducting or semiconducting materials with good heat conductivity and a large surface area
Generate Cartesian coordinates of regular nanotubes starting with a program that requires a specified (n, m) chirality, while Melchor and Dobado [11] determine coordinates of a heterojunction between two arbitrary carbon nanotubes; both group of researchers start from a graphene sheet
The algorithm developed in this paper allows for the generation of different NT configurations according to some predetermined parameters; it has been developed based on a graphene sheet of carbon created ad hoc, and rolling it up to form one of an armchair, zipper, multiple zipper, zigzag, or chiral NT
Summary
Nanotubes (NTs) are a family of compounds having properties as conducting or semiconducting materials with good heat conductivity and a large surface area. They have potential use, for instance, in the field of materials science, nanotechnology [1], molecular electronics [2, 3], and medicine [4]. Carbon NTs (CNT) when are doped with nitrogen increase their conductivity. Theoretical systematic studies [5] have been carried out to analyze this effect on the properties, of some particular zigzag and armchair CNT structure modifications, or defects, such as a number of vacancies, and replacement of carbon atoms by one to four nitrogen atoms
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