Abstract
This paper presents results of simulation of processes of the oxygen atom impact on carbon and boron nanotubes with ab initio (DFT) and semi-empirical (SCC DFTB) methods. Our calculations demonstrated that the impact of oxygen atoms may cause the nanotube elongation and unzipping. We performed DFTB simulations of the impact of hyperthermal oxygen atoms on graphene and carbon nanotubes of small diameter in the case of a low-coverage regime to obtain a detailed picture of the formation of different oxygen-containing groups on their surfaces.
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Voronina, E.N., Novikov, L.S. (2017). Structural and Mechanical Properties Changes in Carbon and Boron Nitride Nanotubes Under the Impact of Atomic Oxygen. In: Kleiman, J. (eds) Protection of Materials and Structures from the Space Environment. Astrophysics and Space Science Proceedings, vol 47. Springer, Cham. https://doi.org/10.1007/978-3-319-19309-0_29
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DOI: https://doi.org/10.1007/978-3-319-19309-0_29
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