2022/12/03 by Tomasz Tarkowski, Tarkowski, Tomasz, Nevill Gonzalez Szwacki +1
Materials Science · #2D Materials and Applications #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Supramolecular Self-Assembly in Materials
paper · pdf · doi:10.48550/arxiv.2212.01704
openalex publication_date 2022/12/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21~Å) 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 B36 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.