Electronic states and the influence of oxygen addition on the optical absorption behaviour of manganese phthalocyanine

The Journal of Chemical Physics
Rico FriedrichMartin Knupfer

Abstract

The effects of electronic states and air exposure on the spectroscopic properties of manganese phthalocyanine (MnPc) have been examined. The observed features of the Q-band in the absorption spectra can be explained by intrinsic electronic properties of MnPc, i.e., the formation of singly charged molecules by charge transfer excitations. However, the reaction of MnPc with atmospheric molecular oxygen leads to deviations in peak intensities but does not change the fundamental characteristics of the spectra. Nevertheless, the reaction with oxygen changes the spin state from S = 3/2 to S = 1/2. X-ray diffraction measurements also indicate a slow diffusion process of the oxygen into the MnPc crystal. We discuss both influences to explain the behaviour of MnPc in various spectroscopic methods (EELS, ellipsometry, PES). Furthermore, we support the experimental investigations by detailed ab-initio calculations of spectroscopic properties using methods of the density functional theory framework.

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Citations

Jan 17, 2013·The Journal of Chemical Physics·Susi LindnerJens Kortus
May 28, 2015·Scientific Reports·Qian ZhangXuhui Wang
Sep 9, 2017·Beilstein Journal of Nanotechnology·Florian RückerlJens Kortus
Feb 3, 2018·The Journal of Chemical Physics·Friedrich PagenkopfMartin Knupfer
Feb 21, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Tobias BirnbaumGeorgeta Salvan
Dec 29, 2020·Nano Letters·Giulia AvvisatiMaria Grazia Betti

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Methods Mentioned

BETA
quartz crystal microbalance
electron microscopy
electron diffraction
x-ray diffraction
x-ray powder diffraction

Software Mentioned

NRLMOL
WVASE32

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