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用多项式对三类领结形石墨烯纳米片进行分子表征，作为其计算能量和光谱模式的替代方法。

Molecular Characterization of Three Classes of Bow-Tie-Shaped Graphene Nanoflakes by Polynomials as Alternative for Their Computed Energies and Spectral Patterns.

作者信息

Prabhu Savari, Arulperumjothi Murugan, Jäntschi Lorentz, Manimozhi Venkatapathy, Madhusudhan Rambha Manohar

机构信息

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

Department of Mathematics, St. Joseph's College of Engineering, Chennai 600119, India.

出版信息

ACS Omega. 2025 Aug 22;10(35):40291-40303. doi: 10.1021/acsomega.5c05517. eCollection 2025 Sep 9.

DOI:10.1021/acsomega.5c05517
PMID:40949220
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12423969/
Abstract

Graphene has been recognized as one of the most promising materials for nanoelectronics in recent decades. Despite its excellent mechanical and electrical characteristics, its use in the fabrication of genuine nanoelectronic devices is frequently fraught with challenges. A graphene nanoflake is graphene with a finite size. It can be prepared in a bottom-up or top-down manner. While it has qualities similar to those of graphene, it may be manufactured in a variety of sizes and shapes. A topological index is a numerical value that shows some valuable information about molecular structure, shape, and investigation. It refers to a molecular graph's numerical invariants, which can correlate bioactivity and physio-chemical properties. Researchers have discovered topological indices to be an effective and valuable tool in describing molecular structure throughout time. In this study, we compute such topological indices of bow-tie-shaped graphene nanoflakes.

摘要

近几十年来，石墨烯被认为是纳米电子学中最有前途的材料之一。尽管它具有优异的机械和电学特性，但其在制造真正的纳米电子器件时常常充满挑战。石墨烯纳米片是具有有限尺寸的石墨烯。它可以通过自下而上或自上而下的方式制备。虽然它具有与石墨烯相似的性质，但可以制成各种尺寸和形状。拓扑指数是一个数值，它显示了有关分子结构、形状和研究的一些有价值的信息。它指的是分子图的数值不变量，能够关联生物活性和物理化学性质。长期以来，研究人员发现拓扑指数是描述分子结构的一种有效且有价值的工具。在本研究中，我们计算了领结形石墨烯纳米片的此类拓扑指数。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/9c967d45adcc/ao5c05517_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/2ee0216c0300/ao5c05517_0001.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/0e3004204857/ao5c05517_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/b3065154c8ab/ao5c05517_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/7245be6ac9c3/ao5c05517_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/bce4df96d065/ao5c05517_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/983a19ae0fc1/ao5c05517_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/9c967d45adcc/ao5c05517_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/2ee0216c0300/ao5c05517_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/8f17e0f662b5/ao5c05517_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/6f3da25cb884/ao5c05517_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/0e3004204857/ao5c05517_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/b3065154c8ab/ao5c05517_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/7245be6ac9c3/ao5c05517_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/bce4df96d065/ao5c05517_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/983a19ae0fc1/ao5c05517_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fee/12423969/9c967d45adcc/ao5c05517_0012.jpg

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本文引用的文献

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Several distance and degree-based molecular structural attributes of cove-edged graphene nanoribbons.
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Computational Analysis of Some More Rectangular Tessellations of Kekulenes and Their Molecular Characterizations.凯库勒烯的一些更多矩形镶嵌的计算分析及其分子表征
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Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID-19.用于治疗新冠肺炎的某些重新利用的抗病毒药物化合物的基于距离和键加和的拓扑指数。
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