Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine

• DOI: 10.1021/jp4100747
• Publication Date: 2014-01-15T21:45:53Z
• Authors: Iulia Emilia Brum...; Roberta Totani; Monica de Simone; Marcello Coreno; Cesare Grazioli; Luca Lozzi; Heike C. Herper; Biplab Sanyal; Olle Eriksson; Carla Puglia; Barbara Brena
• Keywords: Electron configuration

To shed light on the metal 3d electronic structure of manganese phthalocyanine, so far controversial, we performed photoelectron measurements both in gas phase and as thin film. With purpose explaining experimental results,three different configurations close energy to one another were studied by means density functional theory. The comparison between calculated valence band states measured spectra revealed that molecules exhibit a mixed configuration, while film, phthalocyanine finds itself theoretically computed ground state, namely, b1(2g)e3(g)a1(1g)b0(1g) configuration.