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Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine

To shed light on the metal 3d electronic structure of manganese phthalocyanine we performed photoelectron measurements both in the gas phase and as thin film.  J.Bramboiu et al. JPCA 2014.



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 b2g1 eg3a1g1 b1g0 electronic configuration.
 
To summarize, DFT calculations of three Mn 3d electronic configurations were performed, and the calculated valence band spectra were compared with PES measurements of the MnPc thin film and gas phase at different photon energies. The main result of the present study is that in the thin film, MnPc finds itself in the calculated electronic ground state b2g1 eg 3 a1g 1 b1g 0 , while in the gas phase it exhibits a mixed electronic configuration (SA and SB). We demonstrate that the ground state of different kinds of samples is determined by factors that one can affect such as temperature, preparation method, or intermolecular
interactions. In this sense, knowledge of the exact electronic configuration of MnPc and of the fact that it can be modified opens up the possibility for manipulating the direction of the molecular magnetic anisotropy in molecular spintronics applications

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Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine
Iulia Emilia Brumboiu,Roberta Totani, Monica de Simone, Marcello Coreno, Cesare Grazioli,
Luca Lozzi, Heike C. Herper, Biplab Sanyal, Olle Eriksson, Carla Puglia and Barbara Brena dx.doi.org/10.1021/jp4100747 |J. Phys. Chem. A 2014, 118, 927−932074312doi:10.1063/1.3554212
 
Last Updated on Thursday, 18 October 2018 12:04