Exploring the superalkali regime: ab initio analysis of F_nM_n ₊₁ ⁺ cationic clusters (M = Li, Na, K; n = 1−7)

Abstract Superalkalis with low ionization energies have properties mimicking those of alkali atoms, therefore serving as potentially useful elements for constructing innovative nanostructured materials. Ab initio techniques were successfully utilized for investigating entirely new classes of metallic superalkali cationic clusters, F n M n +1 + cations (M = Li, Na and K and n = 1–7) using second-order Møller–Plesset perturbation theory (MP2). We have demonstrated a connection between the core atoms and the structural characteristics of such clusters by analyzing the NBO charge, bond distances, and vertical electron affinity (EA v ). The F n Li n +1 + , F n Na n +1 + , and F n K n +1 + ( n = 1–7) cations have exceptionally low vertical electron affinities under the range of 3.61–2.64 eV, 3.26–2.23 eV, and 2.84–2.08 eV, respectively, and consequently, they ought to be characterized as novel superalkali clusters.