Spin multiplicity dependent electronic and optical properties of cobalt phthalocyanine: a DFT study Aminu Yusuf , Sarah Masters School of Physical and Chemical Sciences, University of Canterbury, New Zealand Cobalt phthalocyanine (CoPc) is a metal-organic complex consisting of four isoindole groups linked together by four nitrogen atoms coordinated to cobalt. 1 CoPc has been explored in various studies due to the unique photophysical and photochemical properties, which make it suitable for use in catalysis, 2 solar cells, 3 efficient laser dyes, electronic and optoelectronics devices. 4 Here, we report the study of electronic and optical properties of CoPc in different spin multiplicity states (doublet, quartet and sextet) using Density Functional Theory (DFT). Our results reveal significant variations in these properties dependent on the spin multiplicity. Notably, the peak positions and widths in the optical spectra are particularly altered due to magnetic interaction of the unpaired electrons. We further analysed the effects of spin contamination on the accuracy of the methods used for our calculations by examining the spin eigenvalues before and after annihilation. The results align well with anticipated values, indicating the use of spin multiplicity does not compromise the quality our methods. Our results not only highlight the crucial role of electron spin in determining the behaviour of CoPc but also open new avenues for its potential applications in electronics and optoelectronics. This work is linked to United Nations Sustainable Development Goal 7 (Affordable and Clean Energy). References 1. De la Torre, G.; Torres, T. Synthetic Advances in Phthalocyanine Chemistry. J. Porphyrins Phthalocyanines 2002 , 6 , 274-284 2. Lozada, W. A. V.; Diaz-Uribe, C.; Quiñones, C.; Lerma, M.; Fajardo, C.; Navarro, K. Phthalocyanines: Alternative Sensitizers of TiO 2 to be used in Photocatalysis. Phthalocyanines and Some Current Applications 2017 , 223 3. Martín-Gomis, L.; Fernández-Lázaro, F.; Sastre-Santos, Á. Advances in Phthalocyanine-sensitized Solar Cells (PcSSCs). J. Mat. Chem. A 2014 , 2 , 15672-15682 4. Lever, A. B. P.; Leznoff, C. C. Phthalocyanines: properties and applications ; New York: VCH, 1989-c1996., 1996.
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