A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: AlxOy- (x=1–2, y=1–5)

doi:10.1063/1.474085

Title: A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: Al_xO_y^- (x=1–2, y=1–5)

Abstract

The structure and bonding of aluminum oxide clusters, Al_xO_y (x=1–2, y=1–5), are studied with anion photoelectron spectroscopy (PES) and are compared with preliminary ab initio calculations. The spectra were obtained at four detachment photon energies: 2.33, 3.49, 4.66, and 6.42 eV. The 6.42 eV spectrum for AlO^– reveals the X²Σ⁺ ground state and two excited states of AlO. The 6.42 eV spectrum for AlO₂^– also shows three states for AlO₂: X²Π_g ground state and the A²Π_u and B²Σ⁺_g excited states. The spectra for Al²O_y^– clusters show vibrationally resolved ground states which come from Al sp-type orbitals and also high binding energy excited states, which are mainly of oxygen 2p character. Al₂O₂, which has a D_2h rhombus structure, has an electron affinity (EA) of 1.88 eV and its singlet–triplet excitation energy is measured to be 0.49 eV. Much higher EAs are measured for the larger Al₂O_y clusters. The PES spectra of Al₂O^–₃, Al₂O^–₄, and Al₂O^–₅ show very similar electronic and vibrational structure. Furthermore, the ground state vibrational frequencies of these three molecules are also similar. Here these observations lead us to suggest that these molecules all have a rhombuslike structure, similar to Al₂O₂, with the oxygen atoms sequentially attaching to themore »« less

Authors:

Desai, Sunil R. ^[1]; Wu, Hongbin ^[2]; Rohlfing, Celeste M. ^[3]; Wang, Lai -Sheng ^[4]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Washington State Univ., Richland, WA (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Washington State Univ., 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:: 436404

Grant/Contract Number:: AC06-76RL01830

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 106; Journal Issue: 4; Other Information: PBD: Jan 1997; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 40 CHEMISTRY; ALUMINIUM OXIDES; CHEMICAL BONDS; CRYSTAL STRUCTURE; PHOTOELECTRON SPECTROSCOPY; ALUMINIUM COMPOUNDS; EXCITED STATES; GROUND STATES; AFFINITY; ANIONS; VIBRATIONAL STATES; MOLECULAR CLUSTERS; ELECTRONIC STRUCTURE; SOLID CLUSTERS; BONDING; MOLECULAR STRUCTURE; EV RANGE 01-10; ab initio calculations

Citation Formats


                    Desai, Sunil R., Wu, Hongbin, Rohlfing, Celeste M., and Wang, Lai -Sheng. A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: AlxOy- (x=1–2, y=1–5).  United States: N. p., 1998. 
        Web.  doi:10.1063/1.474085.

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                    Desai, Sunil R., Wu, Hongbin, Rohlfing, Celeste M., & Wang, Lai -Sheng. A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: AlxOy- (x=1–2, y=1–5).  United States.  doi:10.1063/1.474085.

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                    Desai, Sunil R., Wu, Hongbin, Rohlfing, Celeste M., and Wang, Lai -Sheng. Thu .  
        "A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: AlxOy- (x=1–2, y=1–5)".  United States.  doi:10.1063/1.474085.  https://www.osti.gov/servlets/purl/436404.

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@article{osti_436404,

  title        = {A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: AlxOy- (x=1–2, y=1–5)},

  author       = {Desai, Sunil R. and Wu, Hongbin and Rohlfing, Celeste M. and Wang, Lai -Sheng},

  abstractNote = {The structure and bonding of aluminum oxide clusters, AlxOy (x=1–2, y=1–5), are studied with anion photoelectron spectroscopy (PES) and are compared with preliminary ab initio calculations. The spectra were obtained at four detachment photon energies: 2.33, 3.49, 4.66, and 6.42 eV. The 6.42 eV spectrum for AlO– reveals the X2Σ+ ground state and two excited states of AlO. The 6.42 eV spectrum for AlO2– also shows three states for AlO2: X2Πg ground state and the A2Πu and B2Σ+g excited states. The spectra for Al2Oy– clusters show vibrationally resolved ground states which come from Al sp-type orbitals and also high binding energy excited states, which are mainly of oxygen 2p character. Al2O2, which has a D2h rhombus structure, has an electron affinity (EA) of 1.88 eV and its singlet–triplet excitation energy is measured to be 0.49 eV. Much higher EAs are measured for the larger Al2Oy clusters. The PES spectra of Al2O–3, Al2O–4, and Al2O–5 show very similar electronic and vibrational structure. Furthermore, the ground state vibrational frequencies of these three molecules are also similar. Here these observations lead us to suggest that these molecules all have a rhombuslike structure, similar to Al2O2, with the oxygen atoms sequentially attaching to the terminal aluminum atoms. The spectra are consistent with an ionic bonding view of these clusters and the vibrational frequencies are in good agreement with the theoretical results. Significant information about the structure and bonding of these small aluminum oxide clusters is obtained and discussed.},

  doi          = {10.1063/1.474085},

  journal      = {Journal of Chemical Physics},

  number       = 4,

  volume       = 106,

  place        = {United States},

  year         = {1998},

  month        = {6}

}

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DOI: 10.1063/1.474085

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Cited by: 126 works

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Figure 1: (a) Photoelectron spectrum of AlO^- at 6.42 eV (193 nm) photon energy and (b) Photoelectron spectrum of AlO$^-_2$ at 6.42 eV.

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Al{sub 3}O{sub y} (y=0{endash}5) clusters: Sequential oxidation, metal-to-oxide transformation, and photoisomerization

Journal Article Wu, H ; Li, X ; Wang, X ; ... - Journal of Chemical Physics

Photoelectron spectra of a series of Al{sub 3}O{sub y}{sup {minus}} clusters (y=0{endash}5) are presented at several photon energies: 532, 355, 266, and 193 nm. The electron affinities and low-lying electronic states of the Al{sub 3}O{sub y} clusters are reported. The photoelectron spectra clearly reveal a sequential oxidation behavior and how the electronic structure of the clusters evolves from that of a metal cluster at Al{sub 3} to that of a complete oxide cluster at Al{sub 3}O{sub 5}: Two valence electrons of Al{sub 3} are observed to be transferred to each additional O atom until Al{sub 3}O{sub 5}, where all themore »« less
DOI: 10.1063/1.476583
Rotationally resolved state-to-state photoionization and photoelectron study of titanium carbide and its cation (TiC/TiC{sup +})

Journal Article Luo, Zhihong ; Huang, Huang ; Chang, Yih-Chung ; ... - Journal of Chemical Physics

Titanium carbide and its cation (TiC/TiC{sup +}) have been investigated by the two-color visible (VIS)-ultraviolet (UV) resonance-enhanced photoionization and pulsed field ionization-photoelectron (PFI-PE) methods. Two visible excitation bands for neutral TiC are observed at 16 446 and 16 930 cm{sup −1}. Based on rotational analyses, these bands are assigned as the respective TiC({sup 3}Π{sub 1}) ← TiC(X{sup 3}Σ{sup +}) and TiC({sup 3}Σ{sup +}) ← TiC(X{sup 3}Σ{sup +}) transition bands. This assignment supports that the electronic configuration and term symmetry for the neutral TiC ground state are …7σ{sup 2}8σ{sup 1}9σ{sup 1}3π{sup 4} (X{sup 3}Σ{sup +}). The rotational constant and the corresponding bond distancemore »« less
DOI: 10.1063/1.4896988
Supersonic metal cluster beams of refractory metals: Spectral investigations of ultracold Mo/sub 2/

Journal Article Hopkins, J B ; Langridge-Smith, P R.R. ; Morse, M D ; ... - J. Chem. Phys.; (United States)

A novel technique involving pulsed laser vaporization of the bulk metal within a pulsed supersonic nozzle has been shown to successfully produce ultracold bare metal clusters of even the most refractory of metals, tungsten and molybdenum. Clusters of up to 25 atoms may be readily prepared using this technique. Mass-selective resonant two-photon ionization spectra of Mo/sub 2/ produced in this fashion show that the dimer is efficiently cooled in the expansion T/sub trans/<6 K, T/sub rot/approx.5 K, and T/sub vib/approx.325 K. We have rotationally resolved the A /sup 1/..sigma../sup +//sub u/reverse arrowX /sup 1/..sigma../sup +//sub g/ (0--0) band for /supmore »« less
DOI: 10.1063/1.444961

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Title: A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: AlxOy- (x=1–2, y=1–5)

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Fluorescence excitation and resolved emission spectra of supersonically cooled Al 2 O journal, July 1991

Infrared Spectrum and Structure of Gaseous Al 2 O journal, July 1964

Photodetachment spectroscopy of cold aluminum cluster anions journal, April 1988

Electronic structure and molecular topology of boron and aluminum suboxides journal, January 1981

Band strengths for electric dipole transitions from ab initio computation: Lio (X 2Π −X 2Π), (A 2Σ+−A 2Σ+), (X 2Π − A 2Σ+); AlO (X 2Σ+−X 2Σ+), (A 2Π −A 2Π), (X 2Σ+−A 2Π), (B 2Σ+−B 2Σ+), (X 2Σ+−B 2Σ+) journal, May 1973

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

Dissociation energies of the molecules AlO and Al2O journal, May 1973

Si3O4-: vibrationally resolved photoelectron spectrum and ab initio calculations journal, May 1995

Matrix reactions of molecular oxygen and ozone with aluminum atoms journal, May 1983

Negative ion photoelectron spectroscopy of chromium dimer journal, January 1993

Reactions of pulsed-laser evaporated aluminum atoms with oxygen: infrared spectra of the reaction products in solid argon journal, December 1992

Analysis of an anomalous vibrational dependence of the spin-rotation constants for A1O (X 2Σ+) journal, September 1994

Theoretical investigations of AlO2 journal, January 1992

Ground state spectroscopic and thermodynamic properties of AlO − , SiN − , CP − , BS − , BO − , and CN − from Mo/ller–Plesset perturbation theory journal, June 1989

Infrared spectra of the products of reaction of aluminium, gallium, indium, and thallium with oxygen in an argon matrix. Estimation of the fundamentals, v3, in cyclic superoxides of group iii metals journal, April 1982

Characterization of cluster ions produced by the sputtering or direct laser vaporization of group 13 metal (Al, Ga, and In) oxides journal, February 1991

The reactions of mass selected aluminum cluster ions, Al + n ( n =4–25), with oxygen journal, November 1986

Aluminum clusters: Magnetic properties journal, April 1986

Transition-State Spectroscopy of Cyclooctatetraene journal, June 1996

Structure and relative stability of the aluminate anion studied by quantum chemical methods journal, March 1994

Spectroscopic studies of AlO in argon matrices journal, January 1985

Ab initio dipole moment functions for the X 2 Σ + and B 2 Σ + states of AlO journal, December 1982

Size-dependent barriers for reaction of aluminum cluster ions with oxygen journal, May 1987

Spectroscopic properties and potential energy curves of some low-lying electronic states of AlO, AlO + , LaO, and LaO + : An ab initio CASSCF study : LOW-LYING ELECTRONIC STATES OF AlO, AlO journal, December 1994

Electronic Structure of Small Titanium Clusters: Emergence and Evolution of the 3 d Band journal, January 1996

Reactivities of spin-orbit states in () + (X3Σg−) → Σ) + (. A fluorescence imaging study journal, June 1995

Reinvestigation of the symmetric stretching mode of matrix-isolated dialuminum monoxide journal, January 1974

Photoelectron spectroscopy of size‐selected transition metal clusters: Fe − n , n =3–24 journal, June 1995

Theoretical investigations of the isomerization of Al2O2 journal, April 1993

Infrared spectra of the aluminum family suboxides. Comments journal, November 1973

Structures of the aluminum oxides studied by ab initio methods with natural bond orbital analysis journal, September 1992

Evolution of the Electronic Structure of Small Vanadium Clusters from Molecular to Bulklike journal, September 1996

Electronic and vibrational structure of transition metal trimers: Photoelectron spectra of Ni − 3 , Pd − 3 , and Pt − 3 journal, October 1988

On the structure of the A1O2 dimer, A12O4 journal, December 1994

Electronic transition moment of the (Σ−Σ) emission. Analysis of the R dependence of the Al2+O2− character in the Σ state journal, June 1995

New experimental setup for photoelectron spectroscopy on cluster anions journal, December 1992

Large ion volume time‐of‐flight mass spectrometer with position‐ and velocity‐sensitive detection capabilities for cluster beams journal, March 1991

A detailed study of the reactions between size selected aluminum cluster ions, Al + n ( n =3–26), and oxygen journal, November 1987

The C2Π − X2Σ+ (0, 0) Band in AlO journal, January 1994

Microwave spectra of the AlO (X 2Σ+) radical in the v= 1 and 2 states journal, September 1994

An ab-Initio Study of the Structures and Harmonic Vibrational Frequencies of M2O2 (M = Al, Ga, In, Tl) journal, October 1995

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

Infrared spectra of the aluminum family suboxides journal, June 1971

Photoelectron spectra of the alkali metal cluster anions: Na − n =2–5 , K − n =2–7 , Rb − n =2–3 , and Cs − n =2–3 journal, September 1989

The microwave spectrum of the AlO radical journal, February 1990

Doublet instability and the molecular structure of AlO2 journal, December 1988

Electronic structure of small copper oxide clusters: From Cu 2 O to Cu 2 O 4 journal, March 1996

Detection of AlO molecules produced by KrF laser‐ablated Al atoms in oxygen gas and plasma environments journal, September 1995

Study of the low‐lying electronic states of Si 2 and Si − 2 using negative ion photodetachment techniques journal, August 1991

Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations journal, March 1988

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

ESR and Optical Spectroscopy of the AlO Molecule at 4°K; Observation of an Al Complex and Its Interaction with Krypton journal, November 1971

Two isomers of CuO 2 : The Cu(O 2 ) complex and the copper dioxide journal, September 1995

Bending frequency of gaseous aluminum oxide journal, June 1970

The AlO + O2 Reaction System over a Wide Temperature Range journal, August 1995

Thermodynamic Study of Al 2 O 3 Using a Mass Spectrometer journal, May 1960

A combined density functional theoretical and photoelectron spectroscopic study of Ge 2 O 2 journal, May 1995

Mass distributions of binary aluminium cluster anions AlnXm− (X = O, S, P, As, C) journal, February 1995

Chemiluminescence and reactivity of aluminum monoxide (AlO) in the excited B(2Σ+) state journal, October 1995

Structure characterization of metal oxide clusters by vibrational spectroscopy: possibilities and prospects journal, January 2012

Performance of density functionals for the structure and energetics of (M–O) 0,± (M=Al, Si, Sc–Zn) journal, December 2018

Structure characterization of metal oxide clusters by vibrational spectroscopy: possibilities and prospects journal, January 2012

Performance of density functionals for the structure and energetics of (M–O) 0,± (M=Al, Si, Sc–Zn) journal, December 2018

Photoelectron spectra of Al 2 O 2 − and Al 3 O 3 − via slow electron velocity-map imaging journal, January 2019

A study of nickel monoxide (NiO), nickel dioxide (ONiO), and Ni(O2) complex by anion photoelectron spectroscopy journal, July 1997

A photoelectron spectroscopic study of monovanadium oxide anions (VOx−, x=1–4) journal, April 1998

Title: A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: Al_xO_y^- (x=1–2, y=1–5)

Fluorescence excitation and resolved emission spectra of supersonically cooled Al ₂ O
journal, July 1991

Infrared Spectrum and Structure of Gaseous Al ₂ O
journal, July 1964

Photodetachment spectroscopy of cold aluminum cluster anions
journal, April 1988

Electronic structure and molecular topology of boron and aluminum suboxides
journal, January 1981

Band strengths for electric dipole transitions from ab initio computation: Lio (X 2Π −X 2Π), (A 2Σ+−A 2Σ+), (X 2Π − A 2Σ+); AlO (X 2Σ+−X 2Σ+), (A 2Π −A 2Π), (X 2Σ+−A 2Π), (B 2Σ+−B 2Σ+), (X 2Σ+−B 2Σ+)
journal, May 1973

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

Dissociation energies of the molecules AlO and Al2O
journal, May 1973

Si3O4-: vibrationally resolved photoelectron spectrum and ab initio calculations
journal, May 1995

Matrix reactions of molecular oxygen and ozone with aluminum atoms
journal, May 1983

Negative ion photoelectron spectroscopy of chromium dimer
journal, January 1993

Reactions of pulsed-laser evaporated aluminum atoms with oxygen: infrared spectra of the reaction products in solid argon
journal, December 1992

Analysis of an anomalous vibrational dependence of the spin-rotation constants for A1O (X 2Σ+)
journal, September 1994

Theoretical investigations of AlO2
journal, January 1992

Ground state spectroscopic and thermodynamic properties of AlO ⁻ , SiN ⁻ , CP ⁻ , BS ⁻ , BO ⁻ , and CN ⁻ from Mo/ller–Plesset perturbation theory
journal, June 1989

Infrared spectra of the products of reaction of aluminium, gallium, indium, and thallium with oxygen in an argon matrix. Estimation of the fundamentals, v3, in cyclic superoxides of group iii metals
journal, April 1982

Characterization of cluster ions produced by the sputtering or direct laser vaporization of group 13 metal (Al, Ga, and In) oxides
journal, February 1991

The reactions of mass selected aluminum cluster ions, Al ⁺ _n ( n =4–25), with oxygen
journal, November 1986

Aluminum clusters: Magnetic properties
journal, April 1986

Transition-State Spectroscopy of Cyclooctatetraene
journal, June 1996

Structure and relative stability of the aluminate anion studied by quantum chemical methods
journal, March 1994

Spectroscopic studies of AlO in argon matrices
journal, January 1985

Ab initio dipole moment functions for the X ² Σ ⁺ and B ² Σ ⁺ states of AlO
journal, December 1982

Size-dependent barriers for reaction of aluminum cluster ions with oxygen
journal, May 1987

Spectroscopic properties and potential energy curves of some low-lying electronic states of AlO, AlO ⁺ , LaO, and LaO ⁺ : An ab initio CASSCF study : LOW-LYING ELECTRONIC STATES OF AlO, AlO
journal, December 1994

Electronic Structure of Small Titanium Clusters: Emergence and Evolution of the $3 d$ Band
journal, January 1996

Reactivities of spin-orbit states in () + (X3Σg−) → Σ) + (. A fluorescence imaging study
journal, June 1995

Reinvestigation of the symmetric stretching mode of matrix-isolated dialuminum monoxide
journal, January 1974

Photoelectron spectroscopy of size‐selected transition metal clusters: Fe ⁻ _n , n =3–24
journal, June 1995

Theoretical investigations of the isomerization of Al2O2
journal, April 1993

Infrared spectra of the aluminum family suboxides. Comments
journal, November 1973

Structures of the aluminum oxides studied by ab initio methods with natural bond orbital analysis
journal, September 1992

Evolution of the Electronic Structure of Small Vanadium Clusters from Molecular to Bulklike
journal, September 1996

Electronic and vibrational structure of transition metal trimers: Photoelectron spectra of Ni ⁻ ₃ , Pd ⁻ ₃ , and Pt ⁻ ₃
journal, October 1988

On the structure of the A1O2 dimer, A12O4
journal, December 1994

Electronic transition moment of the (Σ−Σ) emission. Analysis of the R dependence of the Al2+O2− character in the Σ state
journal, June 1995

New experimental setup for photoelectron spectroscopy on cluster anions
journal, December 1992

Large ion volume time‐of‐flight mass spectrometer with position‐ and velocity‐sensitive detection capabilities for cluster beams
journal, March 1991

A detailed study of the reactions between size selected aluminum cluster ions, Al ⁺ _n ( n =3–26), and oxygen
journal, November 1987

The C2Π − X2Σ+ (0, 0) Band in AlO
journal, January 1994

Microwave spectra of the AlO (X 2Σ+) radical in the v= 1 and 2 states
journal, September 1994

An ab-Initio Study of the Structures and Harmonic Vibrational Frequencies of M2O2 (M = Al, Ga, In, Tl)
journal, October 1995

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

Infrared spectra of the aluminum family suboxides
journal, June 1971

Photoelectron spectra of the alkali metal cluster anions: Na ⁻ _{n =2–5} , K ⁻ _{n =2–7} , Rb ⁻ _{n =2–3} , and Cs ⁻ _{n =2–3}
journal, September 1989

The microwave spectrum of the AlO radical
journal, February 1990

Doublet instability and the molecular structure of AlO2
journal, December 1988

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

Detection of AlO molecules produced by KrF laser‐ablated Al atoms in oxygen gas and plasma environments
journal, September 1995

Study of the low‐lying electronic states of Si ₂ and Si ⁻ ₂ using negative ion photodetachment techniques
journal, August 1991

Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations
journal, March 1988

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

ESR and Optical Spectroscopy of the AlO Molecule at 4°K; Observation of an Al Complex and Its Interaction with Krypton
journal, November 1971

Two isomers of CuO ₂ : The Cu(O ₂ ) complex and the copper dioxide
journal, September 1995

Bending frequency of gaseous aluminum oxide
journal, June 1970

The AlO + O2 Reaction System over a Wide Temperature Range
journal, August 1995

Thermodynamic Study of Al ₂ O ₃ Using a Mass Spectrometer
journal, May 1960

A combined density functional theoretical and photoelectron spectroscopic study of Ge ₂ O ₂
journal, May 1995

Mass distributions of binary aluminium cluster anions AlnXm− (X = O, S, P, As, C)
journal, February 1995

Chemiluminescence and reactivity of aluminum monoxide (AlO) in the excited B(2Σ+) state
journal, October 1995

Structure characterization of metal oxide clusters by vibrational spectroscopy: possibilities and prospects
journal, January 2012

Performance of density functionals for the structure and energetics of (M–O) ^0,± (M=Al, Si, Sc–Zn)
journal, December 2018

Structure characterization of metal oxide clusters by vibrational spectroscopy: possibilities and prospects
journal, January 2012

Performance of density functionals for the structure and energetics of (M–O) ^0,± (M=Al, Si, Sc–Zn)
journal, December 2018

Photoelectron spectra of Al ₂ O ₂ ⁻ and Al ₃ O ₃ ⁻ via slow electron velocity-map imaging
journal, January 2019

A study of nickel monoxide (NiO), nickel dioxide (ONiO), and Ni(O2) complex by anion photoelectron spectroscopy
journal, July 1997

A photoelectron spectroscopic study of monovanadium oxide anions (VOx−, x=1–4)
journal, April 1998