Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments

International Journal of Molecular Sciences

Ottorino Ori¹  Franco Cataldo¹ 

[1]Actinium Chemical Research, Via Casilina 1626/A, 00133 Rome, Italy

[2] E-Mail:

关键词: topological modeling;    Wiener index;    Stone-Wales wave;    carbon nanostructure;   

DOI  :  10.3390/ijms12117934

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
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