title: Elucidating the 3d electronic configuration in manganese phthalocyanine.
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 b1(2g)e3(g)a1(1g)b0(1g) electronic configuration.
authors.affiliation: Department of Physics and Astronomy, Uppsala University , Box-516, SE-75120 Uppsala, Sweden.
authors.forename: Iulia Emilia
authors.initials: IE
authors.lastname: Brumboiu
authors.forename: Roberta
authors.initials: R
authors.lastname: Totani
authors.forename: Monica
authors.initials: M
authors.lastname: de Simone
authors.forename: Marcello
authors.initials: M
authors.lastname: Coreno
authors.forename: Cesare
authors.initials: C
authors.lastname: Grazioli
authors.forename: Luca
authors.initials: L
authors.lastname: Lozzi
authors.forename: Heike C
authors.initials: HC
authors.lastname: Herper
authors.forename: Biplab
authors.initials: B
authors.lastname: Sanyal
authors.forename: Olle
authors.initials: O
authors.lastname: Eriksson
authors.forename: Carla
authors.initials: C
authors.lastname: Puglia
authors.forename: Barbara
authors.initials: B
authors.lastname: Brena