Unusual properties of novel Li3F3 ring: (LiF2–Li2F) superatomic cluster or lithium fluoride trimer, (LiF)3?

Abstract

LiF₂ and Li₂F are typical examples of molecular species showing superhalogen and superalkali behavior, respectively. HF, DFT (B3LYP, B3PW91), MP2, CCSD and CCSD(T) calculations are performed to study the interaction between LiF₂ and Li₂F which forms a ring shaped Li₃F₃ superatomic cluster. It is well known that Li₃F₃ can be formed by trimerization of LiF. However, these two isostructures can be distinguished by considering the effect of extra electrons on Li₃F₃. Our MP2 calculations have shown that extra electrons are delocalized on Li's of the Li₂F moiety in the case of LiF₂–Li₂F but delocalized over all Li's in the case of (LiF)₃. Finally, we have discussed the formation of one dimensional assemblies of Li₃F₃ superatomic rings which may mimic the bulk behavior and can be realized by inserting Li₃F₃ rings in one dimensional nano templates such as carbon nanotubes.