Ab Initio Investigations on Bimetallic Mononuclear Superalkali Clusters

Abstract Bimetallic mononuclear MFM’ and MOM’2 clusters (M, M’ = Li, Na or K, and M ≠ M’) along with their cations have been systematically studied using ab initio MP2 and CCSD methods. These clusters are stable against dissociation to M + FM’, MF + M’ and M + OM’2 fragments. Both MFM’ and MOM’2 clusters possess superalkali nature as their ionization energies (IEs) lie in the range 3.63-3.19 eV and 3.26-2.84 eV, respectively. These IEs are empirically related to those of their parent systems, i.e., FM2 and OM3. These findings should be useful for further studies on such bimetallic superalkalis.