Prediction of Exchange-Correlation Energy of Graphene Sheets from Reverse Degree-Based Molecular Descriptors with Applications

Abstract

Over the past few years, the popularity of graphene as a potential 2D material has increased since graphene-based materials have applications in a variety of fields, including medicine, engineering, energy, and the environment. A large number of graphene sheets as well as an understanding of graphene’s structural hierarchy are critical to the development of graphene-based materials. For a variety of purposes, it is essential to understand the fundamental structural properties of graphene. Molecular descriptors were used in this study to investigate graphene sheets’ structural behaviour. Based on our findings, reverse degree-based molecular descriptors can significantly affect the exchange-correlation energy prediction. For the exchange-correlation energy of graphene sheets, a linear regression analysis was conducted using the reverse general inverse sum indeg descriptor, RGISI(p,q). From RGISI(p,q), a set of reverse topological descriptors can be obtained all at once as a special case, resulting in a model with a high correlation coefficient (R between 0.896 and 0.998). Used together, these reverse descriptors are graphed in relation to their response to graphene. Based on this study’s findings, it is possible to predict the exchange correlation energy as well as the geometric structures of graphene sheets with very little computational cost.