Boron nanotube structure explored by evolutionary computations

Abstract

In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21~{\AA}) and a broad range of surface densities of atoms. The computations are done using an evolutionary approach combined with a nearest neighbors model Hamiltonian. For the most stable nanotubes, the number of 5-coordinated boron atoms is about $63\%$ of the total number of atoms forming the nanotubes, whereas about $11\%$ are boron vacancies. For hole densities smaller than about 0.22, the boron nanotubes exhibit randomly distributed hexagonal holes and are more stable than a flat stripe structure and a quasi-flat B$_{36}$ cluster. For larger hole densities ($> 0.22$) the boron nanotubes resemble porous tubular structures with hole sizes that depend on the surface densities of boron atoms.