Geodesic
Selection of the optimal parameters for simulation of atomic and electronic structure of carbon nanotubes by SIESTA package
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 7 (2015) no. 3, pp. 78-85 Cet article a éte moissonné depuis la source Math-Net.Ru

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In connection with the development and the increasing availability of computer modeling of materials based on the first principles, and the emergence of conflicting data about the results of their use there are attempts to justify the use of computing technology on the example of the promising applications of systems — carbon nanotubes. Issues related to the selection of geometric parameters of the model (diameter, length, tube symmetry), ways to optimize its starting configuration, the selection of approximations required to describe electronic structure in the framework of functional electron density theory are discussed. Arguments are supported by the reference to the experience gained by the authors earlier, as well as a variety of calculations carried out specifically in the preparation of this paper.
Keywords: carbon nanotubes; atomic structure; electronic structure; computer simulation; calculations from first principles. 
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S. A. Sozykin; V. P. Beskachko; G. P. Vyatkin. Selection of the optimal parameters for simulation of atomic and electronic structure of carbon nanotubes by SIESTA package. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 7 (2015) no. 3, pp. 78-85. http://geodesic.mathdoc.fr/item/VYURM_2015_7_3_a11/

[1] T. S. Gates, G. M. Odegard, S. J. V. Frankland, T. C. Clancy, “Computational materials: Multi-scale modeling and simulation of nanostructured materials”, Composites Science and Technology, 65 (2005), 2416–2434

[2] Sozykin S. A., Beskachko V. P., “Electrical properties of carbon nanotube (7,7) complexes with single atoms Li, Na, S and Se”, Bulletin of South Ural State University. Series of “Mathematics. Mechanics. Physics”, 34(293):7 (2012), 113–119 (in Russ.)

[3] Sozykin S. A., Beskachko V. P., “Mechanical properties of the complexes of carbon nanotube (7,7) with single Li, Na, S and Se atoms”, Bulletin of South Ural State University. Series of “Mathematics. Mechanics. Physics”, 34(293):7 (2012), 182–185 (in Russ.)

[4] S. A. Sozykin, V. P. Beskachko, “Structure of endohedral complexes of carbon nanotubes encapsulated with lithium and sodium”, Molecular Physics, 111:7 (2013), 930–938 | DOI

[5] S. A. Sozykin, V. P. Beskachko, “Adsorption of Sulfur's Atoms on the Outer Surface of Carbon Nanotubes”, Advanced Materials Research, 1091 (2015), 25–29

[6] J. M. Soler, E. Artacho, J. D. Gale et al., “The Siesta method for ab initio order-N materials simulation”, J. Phys.: Condens. Matter, 14 (2002), 2745–2779

[7] Eletskii A. V., “Carbon nanotubes”, Phys. Usp., 40 (1997), 899–924 | DOI

[8] S. Melchor, F. J. Martin-Martinez, J. A. Dobado, “CoNTub v2.0 — Algorithms for Constructing C3-Symmetric Models of Three-Nanotube Junctions”, J. Chem. Inf. Model., 51 (2011), 1492–1505

[9] (26.04.2015)

[10] Computer programs. Database. Topographies of Integrated Circuits: Official Bulletin, 4, 2012

[11] “Tornado SUSU” Supercomputer (26.04.2015)