Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine
2014 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 118, no 5, 927-932 p.Article in journal (Refereed) Published
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 b2g1eg3a1g1b1g0 electronic configuration.
Place, publisher, year, edition, pages
2014. Vol. 118, no 5, 927-932 p.
MnPc, photoelectron spectroscopy, density functional theory
Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:uu:diva-218224DOI: 10.1021/jp4100747ISI: 000331153400015OAI: oai:DiVA.org:uu-218224DiVA: diva2:695093