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Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.ORCID iD: 0000-0001-8739-7773
Royal Inst Technol, Dept Theoret Chem & Biol, SE-10691 Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
Natl Univ Singapore, Dept Mech Engn, Singapore 117575, Singapore..
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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
AMER CHEMICAL SOC , 2017. Vol. 121, no 47, p. 26372-26378
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-344315DOI: 10.1021/acs.jpcc.7b08524ISI: 000417228500026OAI: oai:DiVA.org:uu-344315DiVA, id: diva2:1188878
Funder
Swedish Research CouncilCarl Tryggers foundation Available from: 2018-03-08 Created: 2018-03-08 Last updated: 2018-06-29Bibliographically approved
In thesis
1. Synchrotron Radiation Studies of Molecular Building Blocks for Functional Materials
Open this publication in new window or tab >>Synchrotron Radiation Studies of Molecular Building Blocks for Functional Materials
2018 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The research on new materials is a primary driving force for progress in human society. One of the most significant research topic nowadays is the development of new functional materials for technological applications, like perovskite implemented in solar cells, and graphene as a representative for the new 2D materials family. It is then crucial to fully understand the functionality of such materials from a fundamental point of view, as a complementary and useful guide to develop/design new devices of improved performance and energy efficiency.

In the thesis, comprehensive characterizations of molecular building blocks used in i) novel energy conversion devices (CoPc, TPA, DPTA and m-MTDATA), and ii) in 2D materials (biphenylene and melamine) have been performed by PhotoElectron Spectroscopy (PES), and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy carried out at synchrotron radiation facilities, representing effective, powerful light source dedicated to the front-line materials research of great value in both science and industry. PES and NEXAFS spectroscopy, in combination with Density Functional Theory (DFT) calculations have provided a deep understanding of the electronic structure of the investigated systems in relation to their functionality. The investigations always included the combination and comparison between experimental and theoretical results. The studied molecules were characterized as free and adsorbed on surfaces, from the simple building blocks to more complex molecular systems. The characterizations allowed us to identify the electronic structure modifications due to substitutions (Paper III), increasing complexity of the molecules (Paper V), molecule-substrate interactions (Paper I, II, IV, V) and intra-molecular H-bonding interactions (Paper VI).

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2018. p. 97
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1693
Keywords
Synchrotron radiation study, Functional materials, Molecular building blocks, Electron donor, 2D material, Gas-phase, Organic thin film, Electronic structure, Molecule-molecule interaction, Molecule-substrate interaction, Photoelectron spectroscopy, PES, XPS, Near edge X-ray absorption fine structure, NEXAFS, X-ray Absorption Spectroscopy, XAS, Au(111), Cu(111), Surface, Interface, Electronic structure, H-bonding, Cobalt phthalocyanine, CoPc, Triphenylamine, TPA, DPTA, m-MTDATA, Melamine, Biphenylene, Carbon nitride, Graphenylene, Density functional theory, DFT
National Category
Atom and Molecular Physics and Optics Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-354766 (URN)978-91-513-0383-3 (ISBN)
Public defence
2018-09-07, Häggsalen, Ångström Laboratory, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2018-08-14 Created: 2018-06-29 Last updated: 2018-08-14

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Zhang, TengLanzilotto, ValeriaSassa, YasmineBrena, BarbaraPuglia, Carla

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