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Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-1671-8298
2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, no 4, article id 044301Article in journal (Refereed) Published
Abstract [en]

We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (α) included in the hybrid functional and the range-separation parameter (γ), with two strategies employed for finding the optimal γ for each α. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned γ, determined for the optimal value of α = 0.1, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2017. Vol. 147, no 4, article id 044301
Keyword [en]
Cobalt, Electron spectroscopy, Electronic structure, Nitrogen compounds, Photoelectron spectroscopy, Separation
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-212279DOI: 10.1063/1.4993623ISI: 000406347200011Scopus ID: 2-s2.0-85025818578OAI: oai:DiVA.org:kth-212279DiVA, id: diva2:1133849
Funder
Knut and Alice Wallenberg Foundation, KAW-2013.0020Swedish Research Council, 2014-3776
Note

QC 20170817

Available from: 2017-08-17 Created: 2017-08-17 Last updated: 2017-08-24Bibliographically approved

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Brumboiu, Iulia Emilia
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