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

摘要

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.