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Elucidating the 3d electronic configuration in manganese phthalocyanine (Articolo in rivista)

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Elucidating the 3d electronic configuration in manganese phthalocyanine (Articolo in rivista) (literal)

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Brumboiu I.E./a; Totani R./b; de Simone M./c; Coreno M./d; Grazioli C./e; Lozzi L./b; Herper H.C./a; Sanyal B./a; Eriksson O./a; Puglia C./a; Brena B./a (2014)
Elucidating the 3d electronic configuration in manganese phthalocyanine
in The journal of physical chemistry. A; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
(literal)

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Brumboiu I.E./a; Totani R./b; de Simone M./c; Coreno M./d; Grazioli C./e; Lozzi L./b; Herper H.C./a; Sanyal B./a; Eriksson O./a; Puglia C./a; Brena B./a (literal)

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a- Department of Physics and Astronomy, Uppsala University, Box-516, SE-75120 Uppsala, Sweden b- Department of Physical and Chemical Sciences, University of L'Aquila, Via Vetoio, 67100 L'Aquila, Italy c- CNR-IOM, Laboratorio TASC, Sincrotrone Trieste, S.S. 14 Km 163.5, Basovizza, I-34149 Trieste, Italy d- CNR-IMIP, Montelibretti c/o Sincrotrone Trieste, S.S. 14 Km 163.5, Basovizza, I-34149 Trieste, Italy e- Department of Chemical and Pharmaceutical Sciences, University of Trieste, Italy (literal)

Titolo

Elucidating the 3d electronic configuration in manganese phthalocyanine (literal)

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. © 2014 American Chemical Society. (literal)

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