Hypervalence in monoxides and dioxides of superalkali clusters

F2Li3, a superalkali cluster, is characterized as having a lower adiabatic ionization energy than its elemental alkali counterpart and, coupled with the presence of complex molecular orbitals, suggests promise for novel bonding possibilities. CBS-QB3 composite method was used to study three distinct cluster isomers, as well as their cationic (+1) and anionic (-1) species, to identify energetic trends and observe geometric changes. Oxides were then generated from these clusters, of which three distinct monoxides and nine dioxides were obtained upon structure optimization. Identical calculations were performed for the oxide species and their charged counterparts. Some of the most stable oxides produced appear to possess hypervalent lithium and oxygen atoms, forming unique structures with exceptional stability. © 2014 AIP Publishing LLC.