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

  • Rongbing Huang
  • , Maged Z. Youssef
  • , Ibrahim Al-Dayel
  • , Muhammad Farhan Hanif
  • , Muhammad Kamran Siddiqui
  • , Fikre Bogale Petros*
  • *Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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.

Original languageEnglish
Article number18239
JournalScientific Reports
Volume14
Issue number1
DOIs
StatePublished - Dec 2024
Externally publishedYes

Bibliographical note

Publisher Copyright:
© The Author(s) 2024.

Keywords

  • Chemical graph
  • Curve fitting
  • Gibbs energy (GE)
  • Graph
  • Topological indices

ASJC Scopus subject areas

  • General

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