Structures, stability, and electronic properties of novel superalkali-halogen clusters

We have computationally designed some novel clusters by interaction of superalkali (SA) species (FLi2, OLi3, NLi4) with halogen (X = F, Cl) atoms. The ground state electronic structures of these superalkali-halogen (SA−X) clusters are identified and their stabilities are analyzed. The electronic properties of SA−X clusters are also discussed. Like alkali halides, these clusters can also be regarded as SA+X− species. We have noticed, however, that these clusters prefer to dissociate into ionic fragments, in contrast to alkali halides. The mean polarizabilities of SA−X clusters are much larger than alkali halides, reaching to 136.28 a.u. for NLi4−Cl, which further doubles in the case of its dimer, i.e., (NLi4−Cl)2. We believe that these SA−X clusters can be used as building blocks of novel materials, analogous to traditional alkali halides.