Boron Nanotube Structure Explored by Evolutionary Computations

In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21 angstrom 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.

Automated summary

In this study, the structure of single-wall boron nanotubes with large diameters and varying surface densities was investigated. Computational methods combining an evolutionary approach and a nearest-neighbors model Hamiltonian were used. The most stable nanotubes were found to contain approximately 63% 5-coordinated boron atoms and 11% boron vacancies. For hole densities below 0.22, the boron nanotubes exhibited randomly distributed hexagonal holes and were more stable compared to other structures. At higher hole densities, the boron nanotubes showed porous tubular structures with hole sizes dependent on the surface densities of boron atoms.