Abstract
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.
Funder
National Science Centre of Poland
Subject
Inorganic Chemistry,Condensed Matter Physics,General Materials Science,General Chemical Engineering
Reference36 articles.
1. Synthesis of Pure Boron Single-Wall Nanotubes;Ciuparu;J. Phys. Chem. B,2004
2. Metal-like single crystalline boron nanotubes: Synthesis and in situ study on electric transport and field emission properties;Liu;J. Mater. Chem.,2010
3. One-dimensional boron nanostructures: Prediction, synthesis, characterizations, and applications;Tian;Nanoscale,2010
4. Tian, Y., Guo, Z., Zhang, T., Lin, H., Li, Z., Chen, J., Deng, S., and Liu, F. (2019). Inorganic Boron-Based Nanostructures: Synthesis, Optoelectronic Properties, and Prospective Applications. Nanomaterials, 9.
5. New Convex and Spherical Structures of Bare Boron Clusters;Boustani;J. Solid State Chem.,1997
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