On the modeling and computation of molecular descriptors of a novel next-generation wonder material γ-graphyne and zig-zag Gamma graphyne nanoribbon

Abstract

Researchers have been trying to synthesize a novel carbon form called Graphyne. For over a decade but with no success. Recently, some researchers have made a breakthrough in generating Carbons elusive allotrope and solved a long-standing problem in carbon materials. This wonder material is created to rival the conductivity of graphene but with control. These results opened new ways of research in the fields of semiconductors, electronics and optics. Topological indices are mathematical descriptors of the Structure of a molecule that can be used to predict its properties. They are derived from the graph theory, which describes the topology of a molecule and its connectivity. γ- graphyne is a specific type of graphyne, which is a carbon-based material similar to graphene. In this paper our focus is on two structures made from hexagonal honeycomb graphite lattices, like γ- graphyne,and Zig-zag Gamma graphyne nanoribbon. The first, second, third and fourth Zagreb indices, the first and second hyper-Zagreb indices, third redefined Zagreb indices, are all computed in this paper. Furthermore mathematical closedform expressions for some of its essential degree-based molecular descriptors are derived. These obtained results will help to investigate the structure–property relationships in γ-Graphyne.

Keywords

• γ-Graphyne
• Molecular modeling
• Graph theory
• Topological indices