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Topological analysis of hexagonal and rectangular porous graphene with applications to predicting \(\pi \)-electron energy

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Abstract

Porous graphene (PG) is a class of graphene-related materials with nanopores in the plane. PG has properties distinct from graphene and broad possible uses in fields such as hydrogen storage and supercapacitors. Topological indices are numerical quantities that describe the topology of a graph and are usually graph invariant. Entropy measurements are a type of topological descriptor with a wide range of applications, including quantitative characterization of structural features and investigating specific chemical properties of molecular graphs. In this paper, we study the entropy of various PG tessellations using degree-based topological indices as weights. The obtained topological indices and entropies provide information on the structure’s underlying topological connectivities and molecular characteristics. It is observed that hexagonal porous graphene exhibits greater entropies than rectangular porous graphene. Applications of the developed techniques are used to predict the \(\pi \)-electron energy of these structures.

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  1. Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, Tamil Nadu, 632014, India

    S. Govardhan & S. Roy

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  1. S. Govardhan
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SG contributed to conceptualization; writing—original draft; and validation. SR helped in supervison; validation; and conceptualization.

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Govardhan, S., Roy, S. Topological analysis of hexagonal and rectangular porous graphene with applications to predicting \(\pi \)-electron energy. Eur. Phys. J. Plus 138, 670 (2023). https://doi.org/10.1140/epjp/s13360-023-04307-4

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