Ori Ottorino, Cataldo Franco, Putz Mihai V
Actinium Chemical Research, Via Casilina 1626/A, 00133 Rome, Italy; E-Mail:
Int J Mol Sci. 2011;12(11):7934-49. doi: 10.3390/ijms12117934. Epub 2011 Nov 15.
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.
斯通-威尔士算子将四个相邻的六边形与两对相邻的五边形-七边形（5|7）对进行互换，从图形上看，这可以在石墨烯层中反复传播，从而产生一种在此称为斯通-威尔士波的新型有趣结构缺陷。通过最小化，维纳指数拓扑不变量表明斯通-威尔士缺陷具有明显的各向异性，从拓扑学角度来看，实际上这些缺陷更倾向于沿着包括碳纳米管和石墨烯纳米带在内的石墨烯片段的对角线生成和传播。本文展示了这种特殊的边缘效应主要源于拓扑学，而验证类似于本文所提出的波状缺陷在自然界中的存在这一任务则留待未来的实验研究。本文中用于生成和传播斯通-威尔士缺陷波的图论工具可用于研究具有各种维度的化学结构的异构修饰，如富勒烯、纳米管、石墨烯层、黑烯、沸石。
