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Elucidating the 3d ...
Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine
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- Brumboiu, Iulia Emilia, 1987- (author)
- Uppsala universitet,Institutionen för fysik och astronomi,Materials Theory
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Totani, Roberta (author)
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de Simone, Monica (author)
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Coreno, Marcello (author)
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Grazioli, Cesare (author)
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Lozzi, Luca (author)
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- Herper, Heike C (author)
- Uppsala universitet,Materialteori
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- Sanyal, Biplab (author)
- Uppsala universitet,Materialteori
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- Eriksson, Olle (author)
- Uppsala universitet,Materialteori
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- Puglia, Carla (author)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
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- Brena, Barbara (author)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- 2014-01-28
- 2014
- English.
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In: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 118:5, s. 927-932
- Related links:
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https://arts.units.i...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- To shed light on the metal 3d electronic structure of manganese phthalocyanine, so far controversial, we performed photoelectron measurements both in the gas phase and as thin film. With the purpose of explaining the experimental results, three different electronic configurations close in energy to one another were studied by means of density functional theory. The comparison between the calculated valence band density of states and the measured spectra revealed that in the gas phase the molecules exhibit a mixed electronic configuration, while in the thin film, manganese phthalocyanine finds itself in the theoretically computed ground state, namely, the b2g1eg3a1g1b1g0 electronic configuration.
Subject headings
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Keyword
- MnPc
- photoelectron spectroscopy
- density functional theory
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Brumboiu, Iulia ...
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Totani, Roberta
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de Simone, Monic ...
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Coreno, Marcello
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Grazioli, Cesare
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Lozzi, Luca
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show more...
-
Herper, Heike C
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Sanyal, Biplab
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Eriksson, Olle
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Puglia, Carla
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Brena, Barbara
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Atom and Molecul ...
- Articles in the publication
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Journal of Physi ...
- By the university
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Uppsala University