Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study

T. Zhang; I. E. Brumboiu; V. Lanzilotto; J. Lüder; C. Grazioli; E. Giangrisostomi; R. Ovsyannikov; Y. Sassa; I. Bidermane; M. Stupar; M. De Simone; M. Coreno; B. Ressel; M. Pedio; P. Rudolf; B. Brena; C. Puglia

doi:10.1021/acs.jpcc.7b08524

Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study

T. Zhang, I. E. Brumboiu, V. Lanzilotto, J. Lüder, C. Grazioli, E. Giangrisostomi, R. Ovsyannikov, Y. Sassa, I. Bidermane, M. Stupar, M. De Simone, M. Coreno, B. Ressel, M. Pedio, P. Rudolf, B. Brena, C. Puglia^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

21 Citations (Scopus)

Abstract

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 ²A_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.

Original language	English
Pages (from-to)	26372-26378
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	121
Issue number	47
DOIs	https://doi.org/10.1021/acs.jpcc.7b08524
Publication status	Published - 30 Nov 2017
Externally published	Yes

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Zhang, T., Brumboiu, I. E., Lanzilotto, V., Lüder, J., Grazioli, C., Giangrisostomi, E., Ovsyannikov, R., Sassa, Y., Bidermane, I., Stupar, M., De Simone, M., Coreno, M., Ressel, B., Pedio, M., Rudolf, P., Brena, B., & Puglia, C. (2017). Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study. Journal of Physical Chemistry C, 121(47), 26372-26378. https://doi.org/10.1021/acs.jpcc.7b08524

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title = "Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study",

abstract = "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 2A1g 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.",

author = "T. Zhang and Brumboiu, {I. E.} and V. Lanzilotto and J. L{\"u}der and C. Grazioli and E. Giangrisostomi and R. Ovsyannikov and Y. Sassa and I. Bidermane and M. Stupar and {De Simone}, M. and M. Coreno and B. Ressel and M. Pedio and P. Rudolf and B. Brena and C. Puglia",

note = "Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",

year = "2017",

month = nov,

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doi = "10.1021/acs.jpcc.7b08524",

language = "English",

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Zhang, T, Brumboiu, IE, Lanzilotto, V, Lüder, J, Grazioli, C, Giangrisostomi, E, Ovsyannikov, R, Sassa, Y, Bidermane, I, Stupar, M, De Simone, M, Coreno, M, Ressel, B, Pedio, M, Rudolf, P, Brena, B & Puglia, C 2017, 'Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study', Journal of Physical Chemistry C, vol. 121, no. 47, pp. 26372-26378. https://doi.org/10.1021/acs.jpcc.7b08524

TY - JOUR

T1 - Conclusively Addressing the CoPc Electronic Structure

T2 - A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study

AU - Zhang, T.

AU - Brumboiu, I. E.

AU - Lanzilotto, V.

AU - Lüder, J.

AU - Grazioli, C.

AU - Giangrisostomi, E.

AU - Ovsyannikov, R.

AU - Sassa, Y.

AU - Bidermane, I.

AU - Stupar, M.

AU - De Simone, M.

AU - Coreno, M.

AU - Ressel, B.

AU - Pedio, M.

AU - Rudolf, P.

AU - Brena, B.

AU - Puglia, C.

PY - 2017/11/30

Y1 - 2017/11/30

N2 - 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 2A1g 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.

AB - 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 2A1g 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.

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U2 - 10.1021/acs.jpcc.7b08524

DO - 10.1021/acs.jpcc.7b08524

M3 - Article

AN - SCOPUS:85037091491

SN - 1932-7447

VL - 121

SP - 26372

EP - 26378

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 47

ER -

Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study

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