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...

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Autores principales: Faron, Dawid, Skurski, Piotr, Anusiewicz, Iwona
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2019
Materias:
Original Paper
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
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author Faron, Dawid
Skurski, Piotr
Anusiewicz, Iwona
author_facet Faron, Dawid
Skurski, Piotr
Anusiewicz, Iwona
author_sort Faron, Dawid
collection PubMed
description 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.
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spelling pubmed-63207452019-01-27 Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV Faron, Dawid Skurski, Piotr Anusiewicz, Iwona J Mol Model Original Paper 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. Springer Berlin Heidelberg 2019-01-05 2019 /pmc/articles/PMC6320745/ /pubmed/30612208 http://dx.doi.org/10.1007/s00894-018-3901-7 Text en © The Author(s) 2019 Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
spellingShingle Original Paper
Faron, Dawid
Skurski, Piotr
Anusiewicz, Iwona
Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
title Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
title_full Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
title_fullStr Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
title_full_unstemmed Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
title_short Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
title_sort functionalization of the transition metal oxides feo, coo, and nio with alkali metal atoms decreases their ionization potentials by 3–5 ev
topic Original Paper
url 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
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