DOI: 10.1063/1.474085. A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: AlxOy− (x=1–2, y=1

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

10.1063/1.474085

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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 X 2Σ+ ground state and two excited states of AlO. The 6.42 eV spectrum for AlO2− also shows three states for AlO2: X 2Πg ground state and the A 2Πu and BΣg+2 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 Al2O3−, Al2O4−, and Al2O5− show very similar electronic and vibrational structure. Furthermore, the ground state vibrational frequencies of these three molecules are also similar. 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.

Bibliography

Desai, S. R., Wu, H., Rohlfing, C. M., & Wang, L.-S. (1997). A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: AlxOyââ(x=1â2, y=1â5). The Journal of Chemical Physics, 106(4), 1309â1317.

Authors 4

Sunil R. Desai (first)
Hongbin Wu (additional)
Celeste M. Rohlfing (additional)
Lai-Sheng Wang (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:15 a.m.)
Deposited	8 months, 2 weeks ago (Dec. 7, 2024, 4:12 p.m.)
Indexed	5 days, 17 hours ago (Aug. 19, 2025, 6:41 a.m.)
Issued	28 years, 7 months ago (Jan. 22, 1997)
Published	28 years, 7 months ago (Jan. 22, 1997)
Published Print	28 years, 7 months ago (Jan. 22, 1997)

Funders 0

None

BibTeX

@article{Desai_1997, title={A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: AlxOy− (x=1–2, y=1–5)}, volume={106}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474085}, DOI={10.1063/1.474085}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Desai, Sunil R. and Wu, Hongbin and Rohlfing, Celeste M. and Wang, Lai-Sheng}, year={1997}, month=jan, pages={1309–1317} }

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  "abstract": "<jats:p>The structure and bonding of aluminum oxide clusters, AlxOy (x=1\u20132, y=1\u20135), 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\u2212 reveals the X\u20092\u03a3+ ground state and two excited states of AlO. The 6.42 eV spectrum for AlO2\u2212 also shows three states for AlO2: X\u20092\u03a0g ground state and the A\u20092\u03a0u and B\u03a3g+2 excited states. The spectra for Al2Oy\u2212 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\u2013triplet excitation energy is measured to be 0.49 eV. Much higher EAs are measured for the larger Al2Oy clusters. The PES spectra of Al2O3\u2212, Al2O4\u2212, and Al2O5\u2212 show very similar electronic and vibrational structure. Furthermore, the ground state vibrational frequencies of these three molecules are also similar. 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.</jats:p>",
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