Abstract
A quantum-mechanical ab initio method, with inclusion of spin–orbit coupling, has been suggested for the calculation of the electronic structure of carbon chains (carbynes) and nanotubes. Consideration of spin–orbit coupling leads to the formation of spin–orbit gaps with a width of 2–3 meV in carbynes and up to 1 meV in nanotubes, as well as to spin polarization in chiral nanotubes.
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Original Russian Text © P.N. D’yachkov, E.P. D’yachkov, 2016, published in Zhurnal Neorganicheskoi Khimii, 2016, Vol. 61, No. 10, pp. 1320–1324.
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D’yachkov, P.N., D’yachkov, E.P. Spin-dependent band structures of nanotubes. Russ. J. Inorg. Chem. 61, 1262–1266 (2016). https://doi.org/10.1134/S0036023616100089
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DOI: https://doi.org/10.1134/S0036023616100089