Abstract
The paper presents the results of the combined investigation of changes in the carbon nanotubes structure caused by hydrogenation. Hydrogen adsorption by bundles of single-wall carbon nanotubes (SWNTs) was simulated by the molecular mechanics and DFT-LDA methods and applied to interpret the results of the experimental study carried out by using high-resolution X-ray absorption and photoelectron spectroscopy. As a result, new aspects of physical and chemical adsorption of hydrogen atoms on SWNTs were revealed, as well as preferable ways for SWNTs hydrogenation. Due to van-der-Waals interactions, location of hydrogen molecules inside the channels is energetically more favorable than that outside the channels. Chemical covalent bonds between hydrogen atoms and nanotube walls arise with formation of the C4H and C2H phases. However, not the entire surface of the SWNTs located inside the bundles is accessible for hydrogenation but only segments adjacent to triangular pores.
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