A theoretical study of structural and electronic properties of alkaline-earth fluoride clusters

摘要: Abstract The structural evolution and variation of electronic properties alkaline-earth metal fluoride clusters (MF2)n (M = Mg, Ca, Sr, Ba; n = 1–6) are investigated using density functional theory. All these demonstrate ionic-bonding dominated through all sizes considered here, generally show a preference 3D structures when n ⩾ 4. It is found that the (MgF2)n distinct from rest owing to competitive interplay much smaller ionic radius Mg stronger Mg–F bond. In ground state configurations, prefer planar building units, whereas units M2F3 type maximizing coordination number constituent atoms. variations binding energy, ionization potential, electron affinity HOMO–LUMO gap with cluster size explained in terms change basicity ions going (CaF2)n, (SrF2)n, (BaF2)n.