Frequencies of normal vibrations of oxygen complexes on silicon (111) face
DOI:
https://doi.org/10.15407/hftp05.01.010Keywords:
silicon surface, oxygen adsorption, infrared spectra, density functional theory method, cluster approachAbstract
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.References
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