Please use this identifier to cite or link to this item: https://physrep.ff.bg.ac.rs/handle/123456789/668
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dc.contributor.authorMilošević, Ivankaen
dc.contributor.authorPopović, Zoran P.en
dc.contributor.authorDamnjanović, Milanen
dc.date.accessioned2022-07-12T16:26:40Z-
dc.date.available2022-07-12T16:26:40Z-
dc.date.issued2012-01-01en
dc.identifier.issn0370-1972en
dc.identifier.urihttps://physrep.ff.bg.ac.rs/handle/123456789/668-
dc.description.abstractHelically coiled carbon nanotubes are modeled using topological coordinate method which is based on the toroidal triply connected graphs, containing pentagons, hexagons, and heptagons. Their regular incorporation into the hexagonal carbon net induces transition from the straight to the helical geometry. Relaxation of the structural model is performed in two steps: Firstly, molecular dynamics based on the Brenner potential is applied and then the coil parameters are, once again, optimized within symmetry preserving density functional tight binding (DFTB) method. Model of smooth regularly helically coiled single-walled nanotube structure is obtained. Correlations between the helical angle, tubular and helical diameter are found. Cohesive energy of the coiled structure is calculated by DFTB method within symmetry based POLSym code. Its dependence on the diameter of the coil is shown. The calculated energies range from 7.5 to 8.0eV/atom. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en
dc.relation.ispartofPhysica Status Solidi (B) Basic Researchen
dc.subjectBond order potentialen
dc.subjectCohesive energyen
dc.subjectHelically coiled carbon nanotubesen
dc.subjectLine group symmetryen
dc.subjectModelen
dc.subjectMolecular dynamicsen
dc.subjectTopological coordinate methoden
dc.titleStructure and stability of coiled carbon nanotubesen
dc.typeArticleen
dc.identifier.doi10.1002/pssb.201200048en
dc.identifier.scopus2-s2.0-84872413902en
dc.identifier.urlhttps://api.elsevier.com/content/abstract/scopus_id/84872413902en
dc.relation.issue12en
dc.relation.volume249en
dc.relation.firstpage2442en
dc.relation.lastpage2445en
item.openairetypeArticle-
item.cerifentitytypePublications-
item.fulltextNo Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.grantfulltextnone-
crisitem.author.orcid0000-0001-6885-7201-
crisitem.author.orcid0000-0002-0332-2705-
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