Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine

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• 作者：Iulia Emilia Brumboiu ; Roberta Totani ; Monica de Simone ; Marcello Coreno ; Cesare Grazioli ; Luca Lozzi ; Heike C. Herper ; Biplab Sanyal ; Olle Eriksson ; Carla Puglia ; Barbara Brena
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：February 6, 2014
• 年：2014
• 卷：118
• 期：5
• 页码：927-932
• 全文大小：343K
• ISSN：1520-5215

文摘

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 b_2g¹e_g³a_1g¹b_1g⁰ electronic configuration.