Abstract
The existence and stabilities of various neutral metal oxides of formula MON and MON2 (M = Fe, Co, Ni; N = Li, Na) and their corresponding cations MON+ and MON2+ 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 MON2. 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.
Highlights
It is well known that modern computational chemistry utilizing high-performance computers and quantum chemistry software packages is used to analyze the information obtained from chemical experiments and to design new molecular systems with unusual geometries and coordination types that often contradict classical structural theories
We present the results of our theoretical investigations of the structures and properties of another group of mixed oxides (MON) consisting of transition metal oxides (FeO, CoO, and NiO) functionalized through the attachment of an alkali metal atom (N = Li or Na)
Our goals were to test the electronic and thermodynamic stabilities of hitherto unknown MON and MON2 systems that exhibit various total spin angular momentum values and to predict the ionization potentials (IPs) of these compounds, which we view as the products obtained through the attachment of one or two alkali metal atoms to the transition metal oxides FeO, CoO, and NiO
Summary
It is well known that modern computational chemistry utilizing high-performance computers and quantum chemistry software packages is used to analyze the information obtained from chemical experiments and to design new molecular systems with unusual geometries and coordination types that often contradict classical structural theories. The many quantum chemistry programs that are available (following almost 50 years of continuous development in this field) and recent advances in visualization software have led to a rapid increase in the number of reports on new (non-classical) molecules with desired properties. Examples of such theoretical predictions include easy-to-build molecules whose structures are based on the concepts of hypercoordination and/or hypervalency [1,2,3,4,5,6,7,8,9,10]. In these MON systems, the alkali metal atom N is bound to the neutral closed-shell alkaline earth metal oxide (BeO, MgO, or CaO) via the oxygen atom, so the resulting mixed oxides can be considered to
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