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Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-1671-8298
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2017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 47, p. 26372-26378Article in journal (Refereed) Published
Abstract [en]

The occupied and empty densities of states of cobalt phthalocyanine (CoPc) were investigated by photoelectron and X-ray absorption spectroscopies in the gas phase and in thin films deposited on a Au(111) surface. The comparison between the gas-phase results and density functional theory single-molecule simulations confirmed that the CoPc ground state is correctly described by the (2)A(1g) electronic configuration. Moreover, photon-energy-dependent valence photoemission spectra of both the gas phase and thin film confirmed the atomic character of the highest occupied molecular orbital as being derived from the organic ligand, with dominant contributions from the carbon atoms. Multiplet ligand-field theory was employed to simulate the Co L-edge X-ray absorption spectroscopy results.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017. Vol. 121, no 47, p. 26372-26378
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-220483DOI: 10.1021/acs.jpcc.7b08524ISI: 000417228500026Scopus ID: 2-s2.0-85037091491OAI: oai:DiVA.org:kth-220483DiVA, id: diva2:1170673
Funder
Swedish Research CouncilCarl Tryggers foundation
Note

QC 20180104

Available from: 2018-01-04 Created: 2018-01-04 Last updated: 2018-01-04Bibliographically approved

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Brumboiu, Iulia

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