On the topological descriptors and structural analysis of cerium oxide nanostructures

• Published in: Chemical papers Vol. 77; no. 5; pp. 2917 - 2922
• Main Authors: Zaman, Shahid, Jalani, Mehwish, Ullah, Asad, Ali, Mubashir, Shahzadi, Tayyba
• Format: Journal Article
• Language: English
• Published: Warsaw Versita 01.05.2023; Springer Nature B.V
• Subjects: Apexes; Biochemistry; Biotechnology; Cerium oxides; Chemical properties; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Graph theory; Graphs; Industrial Chemistry/Chemical Engineering; Materials Science; Medicinal Chemistry; Molecular structure; Nanostructure; Original Paper; Structural analysis; Topology; Unit cell; Cerium oxide nanostructures; Molecular descriptor; Chemical graph theory
• ISSN: 0366-6352; 2585-7290; 1336-9075
• DOI: 10.1007/s11696-023-02675-w

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 ( CeO 2 [ α , β , γ ] ) with α × β unit cell and γ layers. Based on the derived formulas, we compared the numerical results and physio-chemical properties of the under study CeO 2 [ α , β , γ ] .