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

Desai, Sunil R.; Wu, Hongbin; Rohlfing, Celeste M.; Wang, Lai -Sheng

doi:10.1063/1.474085

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

Journal Article · Thu Jun 04 00:00:00 EDT 1998 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.474085· OSTI ID:436404

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)

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 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.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC06-76RL01830

OSTI ID:: 436404

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 106; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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