Topological indices & Hirshfeld pseudo-surfaces synergy to understand the radiation attenuation in materials: Case of study spinel mineral crystals

Abstract

The present work deals with the radiation attenuation characteristics of spinel minerals, a unique class of minerals with diverse crystalline structures and chemical compositions. We analyze the MAC and LAC in various photon energy spectrum using XCOM and Phys-X software tools. In addition to traditional methods, we employ topological indices (TIs) and Hirshfeld pseudo-surfaces (HPSs) to explore the atomic interactions and electron density distributions within these minerals to pinpointed their effects on the on these ?-radiation attenuation coefficients. Our findings reveal that MAC values decrease with increasing photon energy, a trend observed across all studied spinel minerals. The use of the HPSs provides visual insights into electron density distributions and intermolecular interactions mastered by 2D fingerprints which are correlated with the ?-attenuation of these spinels crystal. Linear regression correlations between TIs and MAC, LAC values demonstrate strong relationships, with the first Zagreb coindex and the Forgotten Index (F-index) emerging as reliable predictors of ?-rays radiations shield properties.