Frequencies of Normal Vibrations Adsorptions Complexes of Oxygen on Silicon (111) Face, Calculation within a Cluster Approach
Journal Title: Фізика і хімія твердого тіла - Year 2014, Vol 15, Issue 2
Abstract
The structure of molecular adsorption complex of O2 molecule on Si(111) face as well as those of the products of its further transformations up to formation of SiO4 - tetrahedron has been examined by means of density functional theory method (B3LYP, 6-31G**) within a cluster approach. Theoretically found IR-spectra of the adsorption structures have been compared with available literature data.
Authors and Affiliations
M. I. Terebinska
Keywords
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