Si{sub 3}O{sub y} (y=1{endash}6) Clusters: Models for Oxidation of Silicon Surfaces and Defect Sites in Bulk Oxide Materials

Journal Article · Sun Jun 01 04:00:00 EDT 1997 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.78.4450· OSTI ID:548841

Wang, L; Wu, H ^[1]; Wang, L; Nicholas, J B; Dupuis, M; Colson, S D ^[2]

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1. Department of Physics, Washington State University, Richland, Washington 99352 (United States)
2. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

We studied the structure and bonding of a series of silicon oxide clusters, Si{sub 3}O{sub y} (y=1{endash}6) , using anion photoelectron spectroscopy and {ital ab initio} calculations. For y=1{endash}3 the clusters represent the sequential oxidation of Si{sub 3} , and provide structural models for the oxidation of silicon surfaces. For y=4{endash}6 , the clusters contain a central Si in a tetrahedral bonding environment, suggesting the onset of the bulklike structure. Evidence is presented that suggests the Si{sub 3}O{sub 4} cluster (D{sub 2d}) may provide a structural model for oxygen-deficient defect sites in bulk SiO{sub 2} materials. {copyright} {ital 1997} {ital The American Physical Society}

• Research Organization: Pacific Northwest National Laboratory
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 548841
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 23 Vol. 78; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
BONDING
DEFECTS
INTERFACES
MOLECULAR CLUSTERS
MOLECULAR ORBITAL METHOD
OXIDATION
PHOTOELECTRON SPECTROSCOPY
SILICON
SILICON OXIDES
STRUCTURAL MODELS
SURFACES