Si2 Oy (y = 1– 6) clusters: Models for oxidation of silicon surfaces and defect sites in bulk oxide materials

Lai Sheng Wang, John B. Nicholas, Michel Dupuis, Hongbin Wu, Steven D. Colson

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We studied the structure and bonding of a series of silicon oxide clusters, Si3Oy (y = 1 – 6), using anion photoelectron spectroscopy and ab initio calculations. For y = 1 – 3 the clusters represent the sequential oxidation of Si3, and provide structural models for the oxidation of silicon surfaces. For y = 4 – 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 Si3 O4 cluster (D2d) may provide a structural model for oxygen-deficient defect sites in bulk SiO2 materials.

Original languageEnglish
Pages (from-to)4450-4453
Number of pages4
JournalPhysical review letters
Issue number23
Publication statusPublished - Jun 9 1997


ASJC Scopus subject areas

  • Physics and Astronomy(all)

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