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Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments

Actinium Chemical Research, Via Casilina 1626/A, 00133 Rome, Italy
Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania
Research Center for Einstein Physics, Institute of Theoretical Physics, Free University Berlin, Arnimallee 14, 14195 Berlin, Germany
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2011, 12(11), 7934-7949;
Received: 31 August 2011 / Revised: 24 October 2011 / Accepted: 7 November 2011 / Published: 15 November 2011
(This article belongs to the Special Issue Atoms in Molecules and in Nanostructures)
Stone-Wales operators interchange four adjacent hexagons with two pentagon-heptagon 5|7 pairs that, graphically, may be iteratively propagated in the graphene layer, originating a new interesting structural defect called here Stone-Wales wave. By minimization, the Wiener index topological invariant evidences a marked anisotropy of the Stone-Wales defects that, topologically, are in fact preferably generated and propagated along the diagonal of the graphenic fragments, including carbon nanotubes and graphene nanoribbons. This peculiar edge-effect is shown in this paper having a predominant topological origin, leaving to future experimental investigations the task of verifying the occurrence in nature of wave-like defects similar to the ones proposed here. Graph-theoretical tools used in this paper for the generation and the propagation of the Stone-Wales defects waves are applicable to investigate isomeric modifications of chemical structures with various dimensionality like fullerenes, nanotubes, graphenic layers, schwarzites, zeolites. View Full-Text
Keywords: topological modeling; Wiener index; Stone-Wales wave; carbon nanostructure topological modeling; Wiener index; Stone-Wales wave; carbon nanostructure
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MDPI and ACS Style

Ori, O.; Cataldo, F.; Putz, M.V. Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments. Int. J. Mol. Sci. 2011, 12, 7934-7949.

AMA Style

Ori O, Cataldo F, Putz MV. Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments. International Journal of Molecular Sciences. 2011; 12(11):7934-7949.

Chicago/Turabian Style

Ori, Ottorino, Franco Cataldo, and Mihai V. Putz. 2011. "Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments" International Journal of Molecular Sciences 12, no. 11: 7934-7949.

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