On novel topological characteristics of graphene

Molecular topological indices are quantitative measurements that only take into account the topology of a compound's molecular graph, disregarding any knowledge of the atom locations or chemical connections. An allotrope of carbon called graphene is composed of a single layer of atoms set up in a hexagonal lattice nanostructure. A single layer of carbon atoms organized in a honeycomb pattern make up the two-dimensional substance known as graphene. Graphene possesses significant inherent qualities like strong strength and great thermal and electrical conductivity. It is a sustainable substance with practically countless eco-friendly applications. In this study, we calculate the R molecular topological indices, S molecular topological indices, and Van molecular topological indices of graphene structure, taking into account all conceivable combinations of the number of rows and hexagons. There are high correlations between R, S Van index values and neighbourhood-based entropy values of graphene. This shows that these new indices can be used in QSPR/QSAR studies in chemistry and physics.

Automated summary

In this study, the molecular topological indices of graphene were calculated, and it was found that these indices are highly correlated with the entropy values of graphene. These new indices can be used in research in the fields of chemistry and physics.