Atomic and electronic structure of the orthoboric (H3BO3) and metaboric (H3B3O6) acids nanotubes

The optimized atomic structures of single-walled armchair- and zigzag-like orthoboric (H3BO3) and metaboric (H3B3O6) acids based nanotubes are proposed for the first time. Their electronic properties and chemical bonding peculiarities are investigated and analyzed in comparison with sheets of orthoboric and metaboric acids by means of first-principle DFT-DV method. According to the results obtained, we conclude that the all boric acids nanotubes are insulating independent from the composition, structure type, chirality and the diameter. The orthoboric acid is more preferable than the metaboric acid for the tubular form. The strain energies estimations show that the fabrication of the boric acids nanotubes demands much less energy, than synthesis of the most popular carbon NTs. This fact reflects the presence in the boric acids sheets of the very weak hydrogen bonds between hydroxilic groups.