Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV

The existence and stabilities of various neutral metal oxides of formula MON and MON(2) (M = Fe, Co, Ni; N = Li, Na) and their corresponding cations MON(+) and MON(2)(+) are predicted using density functional theory (B3LYP) with the 6-311 + G(d) basis set. Ab initio calculations carried out at the CCSD(T)/6-311 + G(3df) level of theory reveal that the ionization potentials (IPs) of the oxides MO decrease by ca. 3–5 eV upon functionalization with N to give either MON or MON(2). The influences of the chemical constitution and local spin magnetic moment (on the transition metal atom) of the oxide or cation on its IP are presented and discussed.