Bondonic Electronic Properties of 2D Graphenic Lattices with Structural Defects

Authored by: Mihai V. Putz , Ottorino Ori , Mircea V. Diudea

Graphene Science Handbook

Print publication date:  April  2016
Online publication date:  April  2016

Print ISBN: 9781466591318
eBook ISBN: 9781466591325
Adobe ISBN:

10.1201/b19642-7

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Abstract

We propose an extensive simulation of electronic features in sp2 carbon layers in the presence of structural defects. Among the variety of possible defects, we focus on Stone–Wales (SW) defects. Accordingly, striped-hexagons (or nodes) in pristine graphene G are suitable to undertake both, the central bond rotation producing single SW defect 5/7/7/5 divacancy reconstruction. Based on quantum calculations and topological methods, the original bondonic model is extended to describe the electronic fingerprints of these defective structures under the progressive variation and defect densities. Along surveying the physical origin of bondon, its chemical features, and the paradigmatic homopolar (Heitler–London) chemical bonding phenomenology in a generalized manner, this chapter showcases the novel idea of considering the topological indices with energetic relevance or correspondence (as recently was proven for Wiener index) as working potential in the physical analytical problems when the particle-bondon feels the topo-energetical action of the entire structure it encompasses. Our alternative quantum mechanical descriptions of total energy given by Bohmian theory evidences an important regime of nonlocal phenomena with the prediction of transition effects of typical localization scale and defect densities through identifying the origin of defects in topological tension at the pristine level as well as providing a stationary propagation of defects upon certain defective phase transition, as revealed by bondonic information contained in the caloric capacity at critical temperature.

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