M-Polynomials and Topological Indices of Titania Nanotubes

Mobeen Munir,Shin Kang,Abdul Nizami,Waqas Nazeer,Shazia Rafique

doi:10.3390/sym8110117

Abstract

Titania is one of the most comprehensively studied nanostructures due to their widespread applications in the production of catalytic, gas sensing, and corrosion-resistant materials. M-polynomial of nanotubes has been vastly investigated, as it produces many degree-based topological indices, which are numerical parameters capturing structural and chemical properties. These indices are used in the development of quantitative structure-activity relationships (QSARs) in which the biological activity and other properties of molecules, such as boiling point, stability, strain energy, etc., are correlated with their structure. In this report, we provide M-polynomials of single-walled titania (SW TiO2) nanotubes and recover important topological degree-based indices to theoretically judge these nanotubes. We also plot surfaces associated to single-walled titania (SW TiO2) nanotubes.

Highlights

In chemical graph theory, molecular topology, and mathematical chemistry, a topological index, sometimes known as a connectivity index, is a type of a molecular descriptor which is calculated based on the molecular graph of a chemical compound
We use the symmetric structures of single-walled titania nanotubes to determine the M-polynomials and derive topological indices for these tubes
Let TNT3 [m, n] be the three-layered single-walled titania nanotube, where m and n are the number of titanium atoms in each row and column, respectively

Summary

Introduction

Molecular topology, and mathematical chemistry, a topological index, sometimes known as a connectivity index, is a type of a molecular descriptor which is calculated based on the molecular graph of a chemical compound. The TNT3 [m, n] is the two-parametric chemical graph of three-layered titania nanotubes, where The TNT3 m, n is the two‐parametric chemical graph of three‐layered titania nanotubes, m and n represent the number of titanium atoms in each row and column, respectively (Figure 1).

Results

Conclusion