Geodesic
Interaction of carbon nanotubes $(7,7)$ and $(8,8)$ with embedded atoms
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 2 (2010), pp. 87-91

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The paper presents the results of ab initio modeling of carbon nanotubes «armchair» (7,7) and (8,8) containing atoms of lithium, sodium, magnesium, aluminum, silicon and chlorine with the density functional theory using the code Firefly. We have made calculations of the stable positions of interstitial atoms, their influence on the energy gap between the occupied and unoccupied orbitals and electron density distribution in the systems.
Mots-clés : carbon nanotubes
Keywords: embedded atoms, density of electrons, the density functional theory. 
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     author = {S. A. Sozykin and V. P. Beskachko},
     title = {Interaction of carbon nanotubes $(7,7)$ and $(8,8)$ with embedded atoms},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
     pages = {87--91},
     publisher = {mathdoc},
     number = {2},
     year = {2010},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VYURM_2010_2_a13/}
}
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S. A. Sozykin; V. P. Beskachko. Interaction of carbon nanotubes $(7,7)$ and $(8,8)$ with embedded atoms. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 2 (2010), pp. 87-91. http://geodesic.mathdoc.fr/item/VYURM_2010_2_a13/