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Comparison of the Carbonyl and Nitrosyl Complexes Formed by Adsorption of CO and NO on Mono layers of Iron Phthalocyanine on Au(111)

Isvoranu, Cristina LU ; Wang, Bin; Ataman, Evren LU ; Knudsen, Jan LU ; Schulte, Karina LU ; Andersen, Jesper N LU ; Bocquet, Marie-Laure and Schnadt, Joachim LU (2011) In Journal of Physical Chemistry C 115(50). p.24718-24727
Abstract
The interaction between monolayers of iron phthalocyanine on a Au(111) support and carbon monoxide and nitric oxide is studied by X-ray photoelectron spectroscopy and density functional theory calculations. We find several carbon monoxide and nitric oxide adsorbate species, and in particular species that bind to the iron ions of the phthalocyanine compound. The formation of phthalocyanine carbonyl and nitrosyl complexes leads to a redistribution of the electrons in the iron 3d levels resulting in a change of the spin state. Further, the adsorption results in an electronic decoupling of the iron phthalocyanine adsorbates from the substrate. The extent of the spin change and adsorbate substrate decoupling depends on which ligand is used. The... (More)
The interaction between monolayers of iron phthalocyanine on a Au(111) support and carbon monoxide and nitric oxide is studied by X-ray photoelectron spectroscopy and density functional theory calculations. We find several carbon monoxide and nitric oxide adsorbate species, and in particular species that bind to the iron ions of the phthalocyanine compound. The formation of phthalocyanine carbonyl and nitrosyl complexes leads to a redistribution of the electrons in the iron 3d levels resulting in a change of the spin state. Further, the adsorption results in an electronic decoupling of the iron phthalocyanine adsorbates from the substrate. The extent of the spin change and adsorbate substrate decoupling depends on which ligand is used. The X-ray photoelectron spectroscopy results suggest that a covalent bond is formed between the NO and CO adsorbates and the FePc iron ion, and that the NO and CO valence states hybridize with metal ion d states. The density functional theory calculations show that CO adsorbs in a linear configuration, while NO adsorption assumes a tilted geometry. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
115
issue
50
pages
24718 - 24727
publisher
The American Chemical Society
external identifiers
  • wos:000297947700037
  • scopus:84863150918
ISSN
1932-7447
DOI
10.1021/jp204461k
language
English
LU publication?
yes
id
1d9ebd08-a25f-4ce6-bf1e-d1355def09d2 (old id 2295915)
date added to LUP
2012-01-18 11:20:06
date last changed
2017-10-29 03:00:07
@article{1d9ebd08-a25f-4ce6-bf1e-d1355def09d2,
  abstract     = {The interaction between monolayers of iron phthalocyanine on a Au(111) support and carbon monoxide and nitric oxide is studied by X-ray photoelectron spectroscopy and density functional theory calculations. We find several carbon monoxide and nitric oxide adsorbate species, and in particular species that bind to the iron ions of the phthalocyanine compound. The formation of phthalocyanine carbonyl and nitrosyl complexes leads to a redistribution of the electrons in the iron 3d levels resulting in a change of the spin state. Further, the adsorption results in an electronic decoupling of the iron phthalocyanine adsorbates from the substrate. The extent of the spin change and adsorbate substrate decoupling depends on which ligand is used. The X-ray photoelectron spectroscopy results suggest that a covalent bond is formed between the NO and CO adsorbates and the FePc iron ion, and that the NO and CO valence states hybridize with metal ion d states. The density functional theory calculations show that CO adsorbs in a linear configuration, while NO adsorption assumes a tilted geometry.},
  author       = {Isvoranu, Cristina and Wang, Bin and Ataman, Evren and Knudsen, Jan and Schulte, Karina and Andersen, Jesper N and Bocquet, Marie-Laure and Schnadt, Joachim},
  issn         = {1932-7447},
  language     = {eng},
  number       = {50},
  pages        = {24718--24727},
  publisher    = {The American Chemical Society},
  series       = {Journal of Physical Chemistry C},
  title        = {Comparison of the Carbonyl and Nitrosyl Complexes Formed by Adsorption of CO and NO on Mono layers of Iron Phthalocyanine on Au(111)},
  url          = {http://dx.doi.org/10.1021/jp204461k},
  volume       = {115},
  year         = {2011},
}