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具有锯齿边缘的石墨烯纳米带的几种基于距离和度数的分子结构属性。

Several distance and degree-based molecular structural attributes of cove-edged graphene nanoribbons.

作者信息

Prabhu S, Murugan G, Imran Muhammad, Arockiaraj Micheal, Alam Mohammad Mahtab, Ghani Muhammad Usman

机构信息

Department of Mathematics, Rajalakshmi Engineering College, Thandalam, Chennai 602105, India.

Department of Mathematics, Chennai Institute of Technology, Chennai 600069, India.

出版信息

Heliyon. 2024 Jul 23;10(15):e34944. doi: 10.1016/j.heliyon.2024.e34944. eCollection 2024 Aug 15.

Abstract

A carbon-based material with a broad scope of favourable developments is called graphene. Recently, a graphene nanoribbon with cove-edged was integrated by utilizing a bottom-up liquid-phase procedure, and it can be geometrically viewed as a hybrid of the armchair and the zigzag edges. It is indeed a type of nanoribbon containing asymmetric edges made up of sequential hexagons with impressive mechanical and electrical characteristics. Topological indices are numerical values associated with the structure of a chemical graph and are used to predict various physical, chemical, and biological properties of molecules. They are derived from the graph representation of molecules, where atoms are represented as vertices and bonds as edges. In this article, we derived the exact topological expressions of cove-edged graphene nanoribbons based on the graph-theoretical structural measures that help reduce the number of repetitive laboratory tasks necessary for studying the physicochemical characteristics of graphene nanoribbons with curved edges.

摘要

一种具有广泛良好发展前景的碳基材料被称为石墨烯。最近,通过一种自下而上的液相方法合成了一种具有弧形边缘的石墨烯纳米带,从几何角度看,它可被视为扶手椅型边缘和锯齿型边缘的混合体。它实际上是一种包含由连续六边形组成的不对称边缘的纳米带,具有令人印象深刻的机械和电学特性。拓扑指数是与化学图结构相关的数值,用于预测分子的各种物理、化学和生物学性质。它们源自分子的图表示,其中原子表示为顶点,键表示为边。在本文中,我们基于图论结构度量推导出了弧形边缘石墨烯纳米带的精确拓扑表达式,这有助于减少研究具有弯曲边缘的石墨烯纳米带物理化学特性所需的重复性实验室任务的数量。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de3a/11336347/22960b8cb060/gr001.jpg

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