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  • Brumboiu, Iulia Emilia, 1987-, et al. (author)
  • Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine
  • 2014
  • In: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 118:5, s. 927-932
  • Journal article (peer-reviewed)abstract
    • 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.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Eriksson, Olle (1)
Puglia, Carla (1)
Sanyal, Biplab (1)
Brena, Barbara (1)
Herper, Heike C. (1)
Grazioli, Cesare (1)
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Totani, Roberta (1)
de Simone, Monica (1)
Lozzi, Luca (1)
Coreno, Marcello (1)
Brumboiu, Iulia Emil ... (1)
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University
Uppsala University (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2014 (1)

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