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A theoretical study of the initial stages of Si(111)–7×7 oxidation. II. The dissociated state and formation of SiO4 (1993)

Schubert, Boris ; Avouris, Phaedon ; Hoffmann, Roald

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 98 (1993), S. 7606-7612

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: In a preceding paper (referred to as part I) we presented a theoretical study of the initial stages of the oxidation of the Si(111). Specifically, we discussed the structure of the molecular precursors and the stable products, using approximate molecular orbital calculations of the extended Hückel type. In this contribution (part II) we propose pathways which lead from one oxygen chemisorption configuration to another. A scheme is constructed to account for the reaction sequence from the clean Si(111) surface to molecular precursors, through dissociated states and finally to SiO4 units which are precursors for bulklike SiO2.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.464700

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