Pristine and Alkaline Earth Metal‐Decorated C ₂₄ N ₂₄ Fullerenes as Potential Sensors for Halomethanes: A Comparative DFT Investigation

Abstract In this paper, attempts were made to investigate the adsorption potential of pristine and alkaline earth metal (AEM)‐decorated C 24 N 24 fullerenes toward the halomethanes (XCH 3 , where X═F, Cl, and Br). By means of DFT calculations, the XCH 3 ⋯C 24 N 24 and ⋯AEM@C 24 N 24 complexes (AEM═Be and Mg) were adequately examined. Upon energetic features, the FCH 3 ⋯Mg@C 24 N 24 complex exhibited the most negative adsorption and interaction energies with values of −21.01 and −22.61 kcal/mol, respectively. From thermodynamic analysis, spontaneous and exothermic natures of XCH 3 ⋯Mg@C 24 N 24 interactions were affirmed, unveiling favorable role of Mg decoration in enhancing the adsorption process. From SAPT analysis, the electrostatic forces dominated the interactions within the XCH 3 ⋯C 24 N 24 and ⋯Be/Mg@C 24 N 24 complexes. Upon FMOs analysis, notable alterations in the distribution of molecular orbitals of studied fullerenes were noticed, indicating the effect of XCH 3 adsorption on the electronic features of the studied fullerenes. Further, the E gap values were decreased after the adsorption process which enhanced electrical conductivity of studied fullerens. From DOS plots, the capacity of the C 24 N 24 and Be/Mg@C 24 N 24 to adsorb the XCH 3 molecules was affirmed. Solvation energies demonstrated the favorability of the studied adsorption process in the water phase. The present findings established C 24 N 24 and AEM@C 24 N 24 fullerenes as potential effective candidates for detecting halomethanes.