Automatic generation of adjacency matrix of single-wall carbon nanohorn

Abstract

Computing adjacency matrix of the molecular graph of a molecule is the first step to extract math/chemical features of that molecule. Some clusters of molecules grow up in a chain of desired length and so finding adjacency matrix of such long compounds may be so hard. The molecular graphs of carbon nanotubes, nanohorns and nanocones have this property. In this article, the molecular graph of a single-wall carbon nanohorn (SWHN) with different number of carbon atoms is automatically generated and so its adjacency matrix is calculated. Automatic drawing by graphviz, an open source and free software for drawing graph, generate shape of SWHN.