Effects of the local environment on Si-H stretching frequencies for the mixed coverage X/H:Si(111) surface (X = F, Cl, Br, and I)

Glen A. Ferguson, Damien Aureau, Yves Chabal, Krishnan Raghavachari

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The vibrational spectra of the Si(111)-(1 × 1) surface covered with a mixture of halides and hydrogen are explored using computational techniques with experimental validation. We have investigated the relationship between the Si-H stretching mode and halide coverage for fluorine, chlorine, bromine, and iodine. Our investigation shows that the blue shift of the v(Si-H) mode is approximately linear with respect to the halide coverage. Our predictions using density functional calculations are validated using experimental results on a ∼30% fluorinated surface. The origin of the shift is proposed to be an inductive effect along with lone pair donation from the halogen to the silicon surface. Our results indicate it is possible to use the v(Si-H) mode as a probe to measure halide coverage. Our results agree with earlier studies on analogous systems.

Original languageEnglish (US)
Pages (from-to)17644-17650
Number of pages7
JournalJournal of Physical Chemistry C
Volume114
Issue number41
DOIs
StatePublished - Oct 21 2010
Externally publishedYes

Fingerprint

Stretching
halides
Bromine
Halogens
Fluorine
Chlorine
Vibrational spectra
Silicon
Iodine
Density functional theory
Hydrogen
bromine
blue shift
halogens
vibrational spectra
iodine
chlorine
fluorine
probes
shift

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

Cite this

Effects of the local environment on Si-H stretching frequencies for the mixed coverage X/H:Si(111) surface (X = F, Cl, Br, and I). / Ferguson, Glen A.; Aureau, Damien; Chabal, Yves; Raghavachari, Krishnan.

In: Journal of Physical Chemistry C, Vol. 114, No. 41, 21.10.2010, p. 17644-17650.

Research output: Contribution to journalArticle

Ferguson, Glen A. ; Aureau, Damien ; Chabal, Yves ; Raghavachari, Krishnan. / Effects of the local environment on Si-H stretching frequencies for the mixed coverage X/H:Si(111) surface (X = F, Cl, Br, and I). In: Journal of Physical Chemistry C. 2010 ; Vol. 114, No. 41. pp. 17644-17650.
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