A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2

Nicholas, John B.; Fan, Jiawen; Wu, Hongbin; Colson, Steve D.; Wang, Lai‐Sheng

doi:10.1063/1.468959

Title: A combined density functional theoretical and photoelectron spectroscopic study of Ge₂O₂

Abstract

We study Ge₂O₂ and Ge₂O^–₂ with density functional theory (DFT) and photoelectron spectroscopy (PES). We find that Ge₂O₂ is a rhombus (D2h), closed–shell molecule with a large HOMO–LUMO gap. The PES spectrum of Ge₂O^–₂ is obtained at four detachment photon energies: 1064, 532, 355, and 266 nm. Vibrational structure is resolved at the lowest photon energy with a single progression and a frequency of 400 (60) cm^–1. The experimental adiabatic electron affinity is obtained to be 0.625 (0.050) eV for Ge₂O₂. Here, the calculated vertical and adiabatic electron affinities and the HOMO–LUMO gap are in good agreement with the experimental values. The calculated totally symmetric vibrational mode of Ge₂O₂ (335 cm^–1) is in reasonable agreement with the observed vibration and represents a Ge–Ge breathing motion.

Authors:

Nicholas, John B. ^[1]; Fan, Jiawen ^[1]; Wu, Hongbin ^[2]; Colson, Steve D. ^[1]; Wang, Lai‐Sheng ^[3]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Washington State Univ., Richland, WA (United States)
Washington State Univ., Richland, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Publication Date:: 1998-06-04

Research Org.:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 46435

Grant/Contract Number:: AC06-76RL01830

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 102; Journal Issue: 20; Other Information: PBD: 22 May 1995; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 66 PHYSICS; GERMANIUM OXIDES; ELECTRONIC STRUCTURE; MOLECULAR CLUSTERS; PHOTOELECTRON SPECTROSCOPY; VIBRATIONAL STATES; AFFINITY; ANIONS; SYMMETRY

Citation Formats


                    Nicholas, John B., Fan, Jiawen, Wu, Hongbin, Colson, Steve D., and Wang, Lai‐Sheng. A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2.  United States: N. p., 1998. 
Web.  doi:10.1063/1.468959.

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                    Nicholas, John B., Fan, Jiawen, Wu, Hongbin, Colson, Steve D., & Wang, Lai‐Sheng. A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2.  United States.  https://doi.org/10.1063/1.468959

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                    Nicholas, John B., Fan, Jiawen, Wu, Hongbin, Colson, Steve D., and Wang, Lai‐Sheng. Thu .  
"A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2".  United States.  https://doi.org/10.1063/1.468959.  https://www.osti.gov/servlets/purl/46435.

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@article{osti_46435,

  title        = {A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2},

  author       = {Nicholas, John B. and Fan, Jiawen and Wu, Hongbin and Colson, Steve D. and Wang, Lai‐Sheng},

  abstractNote = {We study Ge2O2 and Ge2O–2 with density functional theory (DFT) and photoelectron spectroscopy (PES). We find that Ge2O2 is a rhombus (D2h), closed–shell molecule with a large HOMO–LUMO gap. The PES spectrum of Ge2O–2 is obtained at four detachment photon energies: 1064, 532, 355, and 266 nm. Vibrational structure is resolved at the lowest photon energy with a single progression and a frequency of 400 (60) cm–1. The experimental adiabatic electron affinity is obtained to be 0.625 (0.050) eV for Ge2O2. Here, the calculated vertical and adiabatic electron affinities and the HOMO–LUMO gap are in good agreement with the experimental values. The calculated totally symmetric vibrational mode of Ge2O2 (335 cm–1) is in reasonable agreement with the observed vibration and represents a Ge–Ge breathing motion.},

  doi          = {10.1063/1.468959},

  journal      = {Journal of Chemical Physics},

  number       = 20,

  volume       = 102,

  place        = {United States},

  year         = {1998},

  month        = {6}

}

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https://doi.org/10.1063/1.468959

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Cited by: 21 works

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Figure 1: The photoelectron spectra of Ge$_2$O$_2^-$ at four different detachment photon energies.

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Works referenced in this record:

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FeC _n ⁻ and FeC _n H ⁻ ( n =3,4): A photoelectron spectroscopic and density functional study
journal, February 1995

Fan, Jiawen; Lou, Liang; Wang, Lai‐Sheng
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Works referencing / citing this record:

Electronic structure of small copper oxide clusters: From ${Cu}_{2}$ O to ${Cu}_{2}$ $O_{4}$
journal, March 1996

Wang, Lai-Sheng; Wu, Hongbin; Desai, Sunil R.
Physical Review B, Vol. 53, Issue 12
DOI: 10.1103/physrevb.53.8028

Figures / Tables found in this record:

Figure 1 (p. 3)

Table I (p. 3)

Figure 2 (p. 4)

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Title: A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2

Abstract

Citation Formats

Figures / Tables:

A multicenter numerical integration scheme for polyatomic molecules journal, February 1988

Investigation of Inorganic Systems at High Temperature by Mass Spectrometry journal, July 1967

Magnetic time‐of‐flight photoelectron spectrometer for mass‐selected negative cluster ions journal, November 1987

Matrix Isolation Studies of Group IV Oxides. II. Infrared Spectra and Structures of GeO, Ge 2 O 2 , Ge 3 O 3 , and Ge 4 O 4 journal, January 1970

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A local exchange-correlation potential for the spin polarized case. i journal, July 1972

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Structure of silicon monoxide dimer: a comparison between aluminum monofluoride dimer, silicon monoxide dimer, and phosphorus mononitride dimer. Matrix infrared investigation and ab initio calculation journal, June 1989

Gas-phase characterization of the neutral and cationic Si2O2 molecules. A combined experimental and ab initio study journal, August 1994

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal, August 1980

Magnetic field paralleliser for 2π electron-spectrometer and electron-image magnifier journal, April 1983

A b i n i t i o quantum chemical study of the dimerization of silicon monoxide journal, May 1984

FeC n − and FeC n H − ( n =3,4): A photoelectron spectroscopic and density functional study journal, February 1995

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I journal, October 1955

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Title: A combined density functional theoretical and photoelectron spectroscopic study of Ge₂O₂

A multicenter numerical integration scheme for polyatomic molecules
journal, February 1988

Investigation of Inorganic Systems at High Temperature by Mass Spectrometry
journal, July 1967

Magnetic time‐of‐flight photoelectron spectrometer for mass‐selected negative cluster ions
journal, November 1987

Matrix Isolation Studies of Group IV Oxides. II. Infrared Spectra and Structures of GeO, Ge ₂ O ₂ , Ge ₃ O ₃ , and Ge ₄ O ₄
journal, January 1970

Ab initio study on the Al2O, Al2O2, Si2O2 and AlSiO2 oxides and on the LiAlO2 and NaAlO2 molecules
journal, January 1992

A local exchange-correlation potential for the spin polarized case. i
journal, July 1972

A spectroscopic study of intermediates in the condensation of refractory smokes: Matrix isolation experiments of SiO
journal, February 1981

Structure of silicon monoxide dimer: a comparison between aluminum monofluoride dimer, silicon monoxide dimer, and phosphorus mononitride dimer. Matrix infrared investigation and ab initio calculation
journal, June 1989

Gas-phase characterization of the neutral and cationic Si2O2 molecules. A combined experimental and ab initio study
journal, August 1994

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

Magnetic field paralleliser for 2π electron-spectrometer and electron-image magnifier
journal, April 1983

A b i n i t i o quantum chemical study of the dimerization of silicon monoxide
journal, May 1984

FeC _n ⁻ and FeC _n H ⁻ ( n =3,4): A photoelectron spectroscopic and density functional study
journal, February 1995

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

An all‐electron numerical method for solving the local density functional for polyatomic molecules
journal, January 1990

Matrix Isolation Studies of Group‐IV Oxides. I. Infrared Spectra and Structures of SiO, Si ₂ O ₂ , and Si ₃ O ₃
journal, November 1969

Electronic structure of small copper oxide clusters: From ${Cu}_{2}$ O to ${Cu}_{2}$ $O_{4}$
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