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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 X 2Σ + ground state and two excited states of AlO. The 6.42 eV spectrum for AlO 2 also shows three states for AlO 2: X 2Π g ground state and the A 2Π u and B 2Σ + g excited states. The spectra for Al 2O 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. Al 2O 2, 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 Al 2O y clusters. The PES spectra of Al 2O 3, Al 2O 4, and Al 2O 5 show very similar electronic and vibrational structure. Furthermore, the ground state vibrational frequencies ofmore » these three molecules are also similar. Here these observations lead us to suggest that these molecules all have a rhombuslike structure, similar to Al 2O 2, 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.« less

Authors:
 [1];  [2];  [3];  [4]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Washington State Univ., Richland, WA (United States)
  3. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  4. Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Washington State Univ., Richland, WA (United States)
Publication Date:
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.
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.
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.
@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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