Superalkali NM4 (M = Li, Na, K): Stabilities and electronic structures

Abstract

Superatoms are clusters that mimic the chemistry of atoms and new materials with unique properties can be synthesized from them. Superalkali NM4 clusters with homo- and hetero-alkalis M = Li, Na, K are designed, and their vertical ionization potentials (3.22 ∼ 3.74 eV) are lower than that of Cs atom. The stabilities of the superalkalis are guaranteed by the binding energies and positive energies of the dissociation channel NM3 + M, and NLi4 is the most stable among the NM4 clusters. The high stability and tetrahedral geometry make these species idea units for building new materials.