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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 C...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Berlin Heidelberg
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6320745/ https://www.ncbi.nlm.nih.gov/pubmed/30612208 http://dx.doi.org/10.1007/s00894-018-3901-7 |