Quantum chemical design and prediction that complements understanding: How do the transition metals enhance the CO₂ sensing ability of inorganic Mg₁₂O₁₂ nanoclusters?

Nanoscale magnesium oxide (Mg₁₂O₁₂) clusters have enormous applications like toxic gases sensing and removal, high temperature semiconductors, and as drug delivery systems. Mg₁₂O₁₂ nanoclusters gained a massive interest of all the researchers due to their efficient electronic behavior, easy and smart sensing of toxic gases and their removal from environment. In this study, density functional theory (DFT) calculations are employed to examine the change in electronic behavior of Mg₁₂O₁₂ upon copper (Cu) and nickel (Ni) decoration. Additionally, the adsorption of CO₂ on Cu and Ni doped Mg₁₂O₁₂ nanoclusters is also estimated through various geometric parameters like adsorption energy, energy band gap, Fermi level, frontier molecular orbitals (FMOs), and natural bond orbital charges (Q_NBO). The charge separation upon metal decoration and CO₂ adsorption are also estimated through molecular electrostatic potential (MEP), and dipole moment analysis. Global indicators of reactivity recommend that M-Mg₁₂O₁₂ (M = Cu and Ni), and CO₂-M-Mg₁₂O₁₂ nanoclusters are naturally stable and effective nanoclusters for the development of future CO₂ sensing materials.