Effect of Methyl Substitutions on the Ionization Energy of OH3−n(CH3)n+

The superalkali clusters are renowned for having lower ionization energies than alkali metal atoms (i.e., < 5.39 eV). The four decades of superalkalis included the exploration of numerous types of these uncommon species together with their applications. In this work, we designed new series of superalkali clusters as OH3−n(CH3)n+ with n = 0–3 and scrutinized the role of successive addition of the CH3 group. We observed that successive addition of the CH3 group brings a decrease in the VEA of the, respectively, designed cations such that their VEA values are 4.46 eV and 3.77 eV for OH2CH3+ and OH(CH3)2+, respectively. It further decreases to 2.87 eV for O(CH3)3+. These molecules consequently belong to the family of superalkalis. Moreover, we demonstrate that designing novel superatomic systems and exploring their physicochemical features might be used to create desirable functional materials.