Abstract
Superalkalis are chemical species with lower ionization energy than those of alkali-metal atoms. Superalkali cationic clusters (ONa4-X)+, (NNa5-X)+, (CNa6-X)+ and (BNa7-X)+ (where X = F, Cl, Br) with low vertical electron affinities (VEA) have been identified. The study revealed that alkali metal, Na can generate superalkali cations when doped with halogens. These (M − X)+ clusters have lower VEA (3.61–4.28 eV) at the CCSD/6-311++G(2d,2p) level. Fluorination is more effective in forming superalkalis. The stability of the studied cations is guaranteed by their strong M−X interactions. The proposed superalkali clusters can act like efficient reducing agents in material syntheses and chemical processes.
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