Frequencies of normal vibrations of oxygen complexes on silicon (111) face

M. I. Terebinska; V. V. Lobanov; A. G. Grebenyuk

doi:10.15407/hftp05.01.010

Authors

M. I. Terebinska Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
V. V. Lobanov Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
A. G. Grebenyuk Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine

DOI:

https://doi.org/10.15407/hftp05.01.010

Keywords:

silicon surface, oxygen adsorption, infrared spectra, density functional theory method, cluster approach

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.

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