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Int. J. Mol. Sci. 2011, 12(11), 7934-7949; doi:10.3390/ijms12117934

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.
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)
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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.
Keywords: topological modeling; Wiener index; Stone-Wales wave; carbon nanostructure topological modeling; Wiener index; Stone-Wales wave; carbon nanostructure

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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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.

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