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Application of DFT for the Modeling of the Valence Region Photoelectron Spectra of Boron and d-Element Complexes and Macromolecules. / Osmushko, Ivan S.; Vovna, Vitaliy I.; Tikhonov, Sergey A.; Chizhov, Yuriy V.; Krauklis, Irina V.

In: International Journal of Quantum Chemistry, Vol. 116, No. 4, 2016, p. 325–332.

Research output: Contribution to journal › Article

Harvard

Osmushko, IS, Vovna, VI, Tikhonov, SA, Chizhov, YV & Krauklis, IV 2016, 'Application of DFT for the Modeling of the Valence Region Photoelectron Spectra of Boron and d-Element Complexes and Macromolecules', International Journal of Quantum Chemistry, vol. 116, no. 4, pp. 325–332. https://doi.org/DOI: 10.1002/qua.25011

APA

Osmushko, I. S., Vovna, V. I., Tikhonov, S. A., Chizhov, Y. V., & Krauklis, I. V. (2016). Application of DFT for the Modeling of the Valence Region Photoelectron Spectra of Boron and d-Element Complexes and Macromolecules. International Journal of Quantum Chemistry, 116(4), 325–332. https://doi.org/DOI: 10.1002/qua.25011

Vancouver

Osmushko IS, Vovna VI, Tikhonov SA, Chizhov YV, Krauklis IV. Application of DFT for the Modeling of the Valence Region Photoelectron Spectra of Boron and d-Element Complexes and Macromolecules. International Journal of Quantum Chemistry. 2016;116(4):325–332. https://doi.org/DOI: 10.1002/qua.25011

Author

Osmushko, Ivan S. ; Vovna, Vitaliy I. ; Tikhonov, Sergey A. ; Chizhov, Yuriy V. ; Krauklis, Irina V. / Application of DFT for the Modeling of the Valence Region Photoelectron Spectra of Boron and d-Element Complexes and Macromolecules. In: International Journal of Quantum Chemistry. 2016 ; Vol. 116, No. 4. pp. 325–332.

BibTeX

@article{63afc8b796974c66ab8565ccae4a98bf,
title = "Application of DFT for the Modeling of the Valence Region Photoelectron Spectra of Boron and d-Element Complexes and Macromolecules",
abstract = "Using density functional theory (DFT) in conjunction with ultraviolet (UPS) and X-ray photoelectron spectroscopy (XPS), we investigated a number of complexes and macromolecules. We have shown on a large set of UPS, XPS, and DFT data that the calculated Kohn–Sham energies of organic and metalorganic complexes can be used as approximate ionization energies (IEs). It is possible to evaluate IEs with an accuracy of 0.1 eV with the density functional approximation (DFA) defect approach. This method has been successfully tested on a large number of boron b-diketonates and d-metal chelate and sandwich complexes. We interpreted the bands in the valence region of the XP spectra of macromolecular organosilicon compounds in the solid state by taking into account the density of states and the ionization cross-sections. According to DFT calculation results, the one-electron states in the valence region of the model compounds correlate with the positions of the spectral band maxima.",
keywords = "density functional theory, photoelectron spectroscopy in the valence region, boron and d-metals complexes, macromolecules, ionization energies",
author = "Osmushko, {Ivan S.} and Vovna, {Vitaliy I.} and Tikhonov, {Sergey A.} and Chizhov, {Yuriy V.} and Krauklis, {Irina V.}",
year = "2016",
doi = "DOI: 10.1002/qua.25011",
language = "English",
volume = "116",
pages = "325–332",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "Wiley-Blackwell",
number = "4",

}

RIS

TY - JOUR

T1 - Application of DFT for the Modeling of the Valence Region Photoelectron Spectra of Boron and d-Element Complexes and Macromolecules

AU - Osmushko, Ivan S.

AU - Vovna, Vitaliy I.

AU - Tikhonov, Sergey A.

AU - Chizhov, Yuriy V.

AU - Krauklis, Irina V.

PY - 2016

Y1 - 2016

N2 - Using density functional theory (DFT) in conjunction with ultraviolet (UPS) and X-ray photoelectron spectroscopy (XPS), we investigated a number of complexes and macromolecules. We have shown on a large set of UPS, XPS, and DFT data that the calculated Kohn–Sham energies of organic and metalorganic complexes can be used as approximate ionization energies (IEs). It is possible to evaluate IEs with an accuracy of 0.1 eV with the density functional approximation (DFA) defect approach. This method has been successfully tested on a large number of boron b-diketonates and d-metal chelate and sandwich complexes. We interpreted the bands in the valence region of the XP spectra of macromolecular organosilicon compounds in the solid state by taking into account the density of states and the ionization cross-sections. According to DFT calculation results, the one-electron states in the valence region of the model compounds correlate with the positions of the spectral band maxima.

AB - Using density functional theory (DFT) in conjunction with ultraviolet (UPS) and X-ray photoelectron spectroscopy (XPS), we investigated a number of complexes and macromolecules. We have shown on a large set of UPS, XPS, and DFT data that the calculated Kohn–Sham energies of organic and metalorganic complexes can be used as approximate ionization energies (IEs). It is possible to evaluate IEs with an accuracy of 0.1 eV with the density functional approximation (DFA) defect approach. This method has been successfully tested on a large number of boron b-diketonates and d-metal chelate and sandwich complexes. We interpreted the bands in the valence region of the XP spectra of macromolecular organosilicon compounds in the solid state by taking into account the density of states and the ionization cross-sections. According to DFT calculation results, the one-electron states in the valence region of the model compounds correlate with the positions of the spectral band maxima.

KW - density functional theory

KW - photoelectron spectroscopy in the valence region

KW - boron and d-metals complexes

KW - macromolecules

KW - ionization energies

U2 - DOI: 10.1002/qua.25011

DO - DOI: 10.1002/qua.25011

M3 - Article

VL - 116

SP - 325

EP - 332

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4

ER -

ID: 7547656