Geodesic
Mechanical properties of the complexes of carbon nanotube (7,7) with single $\mathrm{Li}$, $\mathrm{Na}$, $\mathrm{S}$ and $\mathrm{Se}$ atoms
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 7 (2012), pp. 182-185 Cet article a éte moissonné depuis la source Math-Net.Ru

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Exo- and endohedral complexes of carbon nanotubes $(7,7)$ with small concentration(less than $\sim1$ at. %) of adsorbed atoms of the lithium, sodium, sulfur and selenium on their surface are considered. Equilibrium configurations of these complexes, as well as their mechanical properties (elastic moduli, tensile strength and elongation at break were calculated by using methods of first-principle simulations and density functional theory. The difference in influence of atoms of alkaline metals and chalcogen atoms on structure and properties of sorption complexes was shown.
Mots-clés : arbon nanotubes
Keywords: Young's modulus, shear modulus, tensile strength, density functional theory. 
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     author = {S. A. Sozykin and V. P. Beskachko},
     title = {Mechanical properties of the complexes of carbon nanotube (7,7) with single $\mathrm{Li}$, $\mathrm{Na}$, $\mathrm{S}$ and~$\mathrm{Se}$ atoms},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
     pages = {182--185},
     year = {2012},
     number = {7},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VYURM_2012_7_a29/}
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S. A. Sozykin; V. P. Beskachko. Mechanical properties of the complexes of carbon nanotube (7,7) with single $\mathrm{Li}$, $\mathrm{Na}$, $\mathrm{S}$ and $\mathrm{Se}$ atoms. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 7 (2012), pp. 182-185. http://geodesic.mathdoc.fr/item/VYURM_2012_7_a29/

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