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EnglishTo 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 b12ge3ga1gb01g electronic configuration.
| Titolo: | Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine | |
| Autori: | ||
| Data di pubblicazione: | 2014 | |
| Rivista: | ||
| 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 b12ge3ga1gb01g electronic configuration. | |
| Handle: | http://hdl.handle.net/11368/2844096 | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp4100747 | |
| URL: | http://pubs.acs.org/doi/abs/10.1021/jp4100747 | |
| Appare nelle tipologie: | 1.1 Articolo in Rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| Brumboiu_JPhysChem_2014_PostPrint.pdf | Articolo su rivista con dati sperimentali e calcoli teorici | Bozza finale post-referaggio (post-print) | Digital Rights Management non definito | Open Access Visualizza/Apri |
http://hdl.handle.net/11368/2844096
