Geodesic
Modeling chemisorption of carbon dimer at (8, 0) nanotube
Nanosistemy: fizika, himiâ, matematika, Tome 8 (2017) no. 5, pp. 641-646.

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The electron structures of two forms of the grafted carbon dimer for the (8, 0) zigzag nanotube were calculated by the semi-empirical quantum- chemistry method applied to the supercell model. If the dimer adsorbs above the center of the tube's hexagon (h-grafting), it performs the topochemical transformation of the tube, according to the Stone–Wales scheme of inverse kind. B-grafting is a chemisorption above tube's bond, it is energetically lower, than h-grafting. Atomic structure of b-grafting is a splitted di-interstitial. Measuring the electronic density of states in the upper valence bandhas been shown to make it possible to distinguish between pure and grafted nanotubes, as well as between b- and h-graftings.
Keywords: quantum chemistry, chemisorption.
Mots-clés : Carbon nanotubes 
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     author = {S. S. Moliver},
     title = {Modeling chemisorption of carbon dimer at (8, 0) nanotube},
     journal = {Nanosistemy: fizika, himi\^a, matematika},
     pages = {641--646},
     publisher = {mathdoc},
     volume = {8},
     number = {5},
     year = {2017},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/NANO_2017_8_5_a13/}
}
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S. S. Moliver. Modeling chemisorption of carbon dimer at (8, 0) nanotube. Nanosistemy: fizika, himiâ, matematika, Tome 8 (2017) no. 5, pp. 641-646. http://geodesic.mathdoc.fr/item/NANO_2017_8_5_a13/