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二维纳米管某些不规则拓扑指数的数学闭式表达式的推导。

Derivation of mathematical closed form expressions for certain irregular topological indices of 2D nanotubes.

机构信息

Department of Mathematical Sciences, Karakoram International University Gilgit, Gilgit, 15100, Pakistan.

Department of Mathematics, University of Sialkot, Sialkot, 51310, Pakistan.

出版信息

Sci Rep. 2023 Jul 11;13(1):11187. doi: 10.1038/s41598-023-38386-1.

Abstract

A numeric quantity that characterizes the whole structure of a network is called a topological index. In the studies of QSAR and QSPR, the topological indices are utilized to predict the physical features related to the bioactivities and chemical reactivity in certain networks. Materials for 2D nanotubes have extraordinary chemical, mechanical, and physical capabilities. They are extremely thin nanomaterials with excellent chemical functionality and anisotropy. Since, 2D materials have the largest surface area and are the thinnest of all known materials, they are ideal for all applications that call for intense surface interactions on a small scale. In this paper, we derived closed formulae for some important neighborhood based irregular topological indices of the 2D nanotubes. Based on the obtained numerical values, a comparative analysis of these computed indices is also performed.

摘要

一个刻画网络整体结构的数值量被称为拓扑指数。在 QSAR 和 QSPR 的研究中,拓扑指数被用来预测与某些网络中的生物活性和化学反应性相关的物理性质。二维纳米管的材料具有非凡的化学、机械和物理性能。它们是具有优异化学功能和各向异性的极薄纳米材料。由于二维材料具有最大的表面积,而且是所有已知材料中最薄的,因此它们是所有需要在小范围内进行强烈表面相互作用的应用的理想选择。在本文中,我们推导出了二维纳米管的一些基于邻域的重要不规则拓扑指数的封闭公式。基于所得到的数值,还对这些计算出的指数进行了比较分析。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5c6a/10336147/9949bbef6b9b/41598_2023_38386_Fig1_HTML.jpg

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