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Electronic Structure Study of Free and Adsorbed m-MTDATA
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
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Theoretical Physics.ORCID iD: 0000-0003-1671-8298
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
ISM-CNR, Trieste LD2 Unit, Italy.
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Abstract [en]

The starburst p-conjugated molecule based on triphenylamine (TPA) building block, 4,4',4" -Tris(N-3-methylphenyl-N-phenyl-amino)triphenylamine (m-MTDATA), is widely used in optoelectronic devices due to its electron-donating properties. The electronic structure of m-MTDATA was investigated in the gas-phase and when deposited in thin films on a Au(111) surface by means of PhotoElectron Spectroscopy (PES) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy. Density Functional Theory (DFT) calculations were compared to the experimental gas-phase results, providing a comprehensive description of the molecular electronic structure. Moreover, the results were compared with previous TPA measurements, shedding light on the electronic structure modification due to the increased molecular complexity.  Similar to TPA, but more complex, the binding energy of the C 1s photoelectron line of m-MTDATA results from the balance of two counter-acting effects: (1) the electronegativity of the N atoms and (2) the delocalization of lone-pair electrons of the nitrogen. Compared to TPA, the outermost valence PE spectrum of m-MTDATA shows a 3-peak feature with N 2pz character and a lowering of the binding energy of the HOMO. When adsorbed on Au(111),  the changes observed in PES and NEXAFS spectra with respect to the free molecules,  can be explained by a significant modification of m-MTDATA molecular and electronic structure, due to the molecule-substrate interaction.

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URN: urn:nbn:se:uu:diva-355121OAI: oai:DiVA.org:uu-355121DiVA, id: diva2:1228914
Available from: 2018-06-29 Created: 2018-06-29 Last updated: 2018-06-29
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Zhang, TengBrumboiu, Iulia E.Lanzilotto, ValeriaJohansson, FredrikBrena, BarbaraPuglia, Carla

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