Structure and potential energy surface of Na+/0·(O2)n (n = 1–3) complexes

The bonding and structures of sodium oxides complexes, Na+/0·(O2)n, were studied at various levels of density functional theory (DFT). The neutral sodium complexes have stronger binding energies than those of cationic sodium complexes. The mono-ligated complex exhibited the shortest Na–O distance and the strongest bond dissociation energy in these two sets of complexes. In addition, the neutral and cationic sodium complexes have identical sequential bond dissociation energy trends that are highly dependent on the strength of the electrostatic interaction within the complex.