On the topological descriptors and structural analysis of cerium oxide nanostructures

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, Randic index, Modified version of the Forgotten topological index and redefined third Zagreb index for cerium oxide nanostructures ( CeO2[alpha, beta, gamma]) with a x beta unit cell and y layers. Based on the derived formulas, we compared the numerical results and physio-chemical properties of the under studyCeO(2)[alpha, beta, y].

Automated summary

Chemical graph theory is a mathematical chemistry field that studies molecules using graph theory. It considers atoms as vertices and bonds as edges in the graph. Topological descriptors are used to predict the properties of molecular structures. This paper computed novel topological descriptors for cerium oxide nanostructures and compared the results with physio-chemical properties.