Doped deltahedral organo-Zintl superalkali cations

The doped deltahedral Zintl clusters are known for decades. Here, we report a functionalized doped organo-Zintl clusters [Ge7P2R3](R = CH3, C2H5 & C3H3) derived from the doped [Ge7P2]2− Zintl ion by replacing germanium atoms in deltahedral Ge94− cluster with Phosphorus (P). Using first principle calculation, we show that, it is also possible to design superalkali compounds by using doped deltahedral Zintl ions as a core with suitable organic aliphatic and cyclic ligands. The calculated vertical electron affinities (VEAs) of designed Zintl complexes are lower than alkali metals ionization energy (IE = 3.89–5.34 eV).