Energetics and π-electronic structure of polyhex nanotubes

Abstract

A novel method for generating “in silico” polyhex nanotubes, based on appropriate cutting performed on a square lattice embedded on the cylindrical surface, is added to the well-known graphite zone-folding procedure. The structures obtained are investigated for structural stability by the molecular mechanics MM+ procedure. Spectral data are calculated at the simple π-Hückel level, and some graph-theoretical features discussed. Their metallic or semiconducting behaviour is given in terms of the parent square lattice. Topological features associated with the twisting are presented.