Network topology and entropy analysis of tetragonal farneseite zeolites

Abstract

Abstract Topological indices and their entropies of networks of complex materials and chemical structures are vital for quantitative structure activity and property relationship studies. Computing these measures for complex three-dimensional (3D) crystalline frameworks has been challenging owing to their sizes and complexities. Tetragonal zeolite farneseite (FAR) is a mineral from the cancrinite sodalite group with potential applications in the field of microelectronics, medicine, environment, and industry. We have obtained generalized expressions for the various indices and entropies of these complex networks using a graph theoretical cut method to compute distance-based indices for the FAR framework. With the aid of computed indices and Shannon’s entropy formula, we explore the structural complexity of the frameworks. The present study reveals that the bond-wise entropies of sodalite (SOD) frameworks are greater compared to the farneseite-type frameworks which would have significant ramifications on phase transitions and other phenomena pertinent to such complex structures that typically undergo metamorphosis from one structural network topology to another complex network.