Ab initio SCF calculations of Ti8C12(H2O)8 and Ti8C12(C2H4)4.: An investigation on reactions of titanium–carbon cluster

The reactions of Ti8C12 with H2O and C2H4 to form Ti8C12(H2O)8 and Ti8C12(C2H4)4 were studied by using ab initio method. It was discovered that the ligand field could induce the rearrangement of Ti8C12. Our calculated results suggested in Ti8C12(H2O)8, electron transfer from H2O to Ti8C12 while in Ti8C12(C2H4)4, from Ti8C12 to C2H4 and the energy decrease and stability increase in the formation of Ti8C12(H2O)8 from Ti8C12(D2h), while the case is opposite in formation of Ti8C12(C2H4)4.