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关于半导体碳氮化物网络的拓扑指数与吉布斯自由能之间的曲线拟合

On curve fitting between topological indices and Gibb's energy for semiconducting carbon nitrides network.

作者信息

Huang Rongbing, Youssef Maged Z, Al-Dayel Ibrahim, Hanif Muhammad Farhan, Siddiqui Muhammad Kamran, Petros Fikre Bogale

机构信息

School of Computer Science, Chengdu University, Chengdu, China.

Department of Mathematics and Statistics, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), P.O. Box 65892, Riyadh, 11566, Saudi Arabia.

出版信息

Sci Rep. 2024 Aug 6;14(1):18239. doi: 10.1038/s41598-024-69256-z.

DOI:10.1038/s41598-024-69256-z
PMID:39107566
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11303526/
Abstract

Quantitative structure relationships linked to a chemical structure that shed light on its properties and chemical reactions are called topological indices. This structure is upset by the addition of silicon (Si) doping, which changes the electrical and optical characteristics. In this article, we examine the connection between a chemical structure's Gibbs energy (GE) and K-Banhatti indices. In this article, we compute the K-Banhatti indices and then show the correlation between the indices and Gibb's energy of the molecule using curve fitting. Through the curve fitting, we see that there is a strong correlation between indices and Gibb's energy of a molecule. We use the polynomial curve fitting approach to see the correlation between indices and Gibb's energy.

摘要

与化学结构相关联、能揭示其性质和化学反应的定量结构关系被称为拓扑指数。这种结构会因添加硅（Si）掺杂而受到干扰，这会改变电学和光学特性。在本文中，我们研究了化学结构的吉布斯自由能（GE）与K - 班哈蒂指数之间的联系。在本文中，我们计算K - 班哈蒂指数，然后通过曲线拟合展示这些指数与分子吉布斯自由能之间的相关性。通过曲线拟合，我们发现指数与分子的吉布斯自由能之间存在很强的相关性。我们使用多项式曲线拟合方法来观察指数与吉布斯自由能之间的相关性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/dd56228ac48d/41598_2024_69256_Fig13_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/6310e5bbb9c4/41598_2024_69256_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/abb642f2cecb/41598_2024_69256_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/37366221cbe9/41598_2024_69256_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/1393127fbacd/41598_2024_69256_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/8037bc388cea/41598_2024_69256_Fig9_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/b10744f817d2/41598_2024_69256_Fig10_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/fed89d40655d/41598_2024_69256_Fig12_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/dd56228ac48d/41598_2024_69256_Fig13_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/22b5184584d8/41598_2024_69256_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/88d35c73f80f/41598_2024_69256_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/8ee7837d48f8/41598_2024_69256_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/8d2a61896c3b/41598_2024_69256_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/6310e5bbb9c4/41598_2024_69256_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/abb642f2cecb/41598_2024_69256_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/37366221cbe9/41598_2024_69256_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/1393127fbacd/41598_2024_69256_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/8037bc388cea/41598_2024_69256_Fig9_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/b10744f817d2/41598_2024_69256_Fig10_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/fed89d40655d/41598_2024_69256_Fig12_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5550/11303526/dd56228ac48d/41598_2024_69256_Fig13_HTML.jpg

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