On Van Molecular Topological Modelling of Fullerenes’ Chemical Properties

Abstract

In addition to graphite, diamond, and nanotubes, fullerenes are a fundamental allotrope of carbon that has received significant attention in the fields of nanoscience, nanotechnology, condensed matter physics and chemistry, biological physics, materials science and technology, mechanical and electrical sciences, biomedical engineering, and most recently, medical nanotechnology and nano-neuroscience. Molecular topological indices are essential tools to relate the theoretical and physical properties of chemical substances. Investigation of the chemical and physical properties of fullerenes' topological indices has been started in recent years. This study presents topological modelling of fullerenes’ binding energies, the heat of formation, shape resonances, and Ramsauer-Townsend minima using the Van molecular topological index. © 2025 Elsevier B.V., All rights reserved.