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On the topological descriptors and structural analysis of cerium oxide nanostructures

Shahid Zaman, Mehwish Jalani, Asad Ullah, Mubashir Ali, and Tayyba Shahzadi

Department of Mathematics, University of Sialkot, Sialkot, Pakistan

 

E-mail: zaman.ravian@gmail.com

Received: 31 October 2022  Accepted: 13 January 2023

Abstract:

Chemical graph theory (CGT) is a field of mathematical chemistry focused on the study of molecules by applying classic graph theory. CGT studies molecules as graphs in which atoms are assumed to be vertices and bonds are taken as edges of graphs. In CGT, topological descriptors predict the physical and chemical properties of any molecular structure. In this paper, we computed some novel topological descriptors viz. Modified version of the Second Zagreb index, Hyper index, Randić index, Modified version of the Forgotten topological index and redefined third Zagreb index for cerium oxide nanostructures (\({\text{CeO}}_{2}[\alpha ,\beta ,\gamma ]\)) with \(\alpha \times\upbeta\) unit cell and \(\gamma\) layers. Based on the derived formulas, we compared the numerical results and physio-chemical properties of the under study\({\text{CeO}}_{2}[\alpha ,\beta ,\gamma ]\).

Keywords: Molecular descriptor; Cerium oxide nanostructures; Chemical graph theory

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-023-02675-w

 

Chemical Papers 77 (5) 2917–2922 (2023)

Wednesday, April 17, 2024

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