Albadrani Mohammed, Ali Parvez, El-Garaihy Waleed H, Abd El-Hafez Hassan
Department of Mechanical Engineering, College of Engineering, Qassim University, Unaizah 56452, Saudi Arabia.
Mechanical Engineering Department, Faculty of Engineering, Suez Canal University, Ismailia 41522, Egypt.
Materials (Basel). 2022 Apr 14;15(8):2889. doi: 10.3390/ma15082889.
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 ( 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.
在过去几年中，石墨烯作为一种潜在的二维材料越来越受欢迎，因为基于石墨烯的材料在包括医学、工程、能源和环境在内的各种领域都有应用。大量的石墨烯片以及对石墨烯结构层次的理解对于基于石墨烯的材料的开发至关重要。出于各种目的，了解石墨烯的基本结构特性至关重要。本研究使用分子描述符来研究石墨烯片的结构行为。根据我们的研究结果，基于反向度的分子描述符会显著影响交换相关能预测。对于石墨烯片的交换相关能，使用反向广义逆和入度描述符RGISI(p,q)进行了线性回归分析。从RGISI(p,q)中，可以一次性获得一组反向拓扑描述符作为特殊情况，从而得到一个相关系数很高（在0.896和0.998之间）的模型。这些反向描述符一起使用时，会根据它们对石墨烯的响应进行绘图。基于本研究的结果，可以以非常低的计算成本预测石墨烯片的交换相关能以及几何结构。
