Electronic structures and stabilities of hypervalent lithium-sodium combined oxides OLinNa2 (n=1-4) and OLi2Na species

All possible geometries of hypervalent lithium-sodium combined oxides OLinN a2(n = 1-4) and OLi2Na species were determined by B3LYP-DFT method with 6-3 1G* basis set, and the frequency calculations were done on their optimized geometries. The global minima of OLi2Na and OLi2Na2 (n = 1-3) species were all calculated to be C-2v structures, and the OLi4Na2 species adopts D-2d c onfiguration as its most stable geometry, The global minima of them were ca lculated to be thermodynamically stable. To dissociate one Li atom, the ene rgies of 212. 254 32, 68. 492 08 and 245. 558 96 kJ/mol are needed for OLin Na2 (n = 2, 3, 4) molecules, respectively.