Soft x-ray spectroscopy study of the element and orbital contributions to the electronic structure of copper hexadecafluoro-phthalocyanine

L. F.J. Piper, S. W. Cho, Y. Zhang, A. Demasi, K. E. Smith, A. Y. Matsuura, C. McGuinness

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The electronic structure of copper hexadecafluorophthalocyanine (F16 CuPc) has been measured using soft x-ray emission spectroscopy and x-ray absorption spectroscopy at the C, N, and FK edges. Our element- and orbital-specific measurements confirm that substitution of hydrogen for fluorine leads to profound changes in the electronic environment of the carbon atoms in contrast to that of the nitrogen atoms. These findings are supported by simulated x-ray absorption and emission spectra of F16 CuPc calculated by density-functional theory methods. The experimental results are directly compared with those of CuPc. Additional information regarding specific carbon sites is obtained from the evolution of the CK -edge resonant x-ray emission spectra of F16 CuPc.

Original languageEnglish
Article number045201
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number4
DOIs
Publication statusPublished - 2010 Jan 6

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x ray spectra
x ray absorption
x ray spectroscopy
Electronic structure
emission spectra
Spectroscopy
electronic structure
Copper
X rays
orbitals
copper
carbon
nitrogen atoms
fluorine
absorption spectroscopy
Carbon
substitutes
density functional theory
absorption spectra
Atoms

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "The electronic structure of copper hexadecafluorophthalocyanine (F16 CuPc) has been measured using soft x-ray emission spectroscopy and x-ray absorption spectroscopy at the C, N, and FK edges. Our element- and orbital-specific measurements confirm that substitution of hydrogen for fluorine leads to profound changes in the electronic environment of the carbon atoms in contrast to that of the nitrogen atoms. These findings are supported by simulated x-ray absorption and emission spectra of F16 CuPc calculated by density-functional theory methods. The experimental results are directly compared with those of CuPc. Additional information regarding specific carbon sites is obtained from the evolution of the CK -edge resonant x-ray emission spectra of F16 CuPc.",
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Soft x-ray spectroscopy study of the element and orbital contributions to the electronic structure of copper hexadecafluoro-phthalocyanine. / Piper, L. F.J.; Cho, S. W.; Zhang, Y.; Demasi, A.; Smith, K. E.; Matsuura, A. Y.; McGuinness, C.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 81, No. 4, 045201, 06.01.2010.

Research output: Contribution to journalArticle

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T1 - Soft x-ray spectroscopy study of the element and orbital contributions to the electronic structure of copper hexadecafluoro-phthalocyanine

AU - Piper, L. F.J.

AU - Cho, S. W.

AU - Zhang, Y.

AU - Demasi, A.

AU - Smith, K. E.

AU - Matsuura, A. Y.

AU - McGuinness, C.

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AB - The electronic structure of copper hexadecafluorophthalocyanine (F16 CuPc) has been measured using soft x-ray emission spectroscopy and x-ray absorption spectroscopy at the C, N, and FK edges. Our element- and orbital-specific measurements confirm that substitution of hydrogen for fluorine leads to profound changes in the electronic environment of the carbon atoms in contrast to that of the nitrogen atoms. These findings are supported by simulated x-ray absorption and emission spectra of F16 CuPc calculated by density-functional theory methods. The experimental results are directly compared with those of CuPc. Additional information regarding specific carbon sites is obtained from the evolution of the CK -edge resonant x-ray emission spectra of F16 CuPc.

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