Adsorbate-surface phonon interactions in deuterium-passivated Si(111)-(1 × 1)

Glen A. Ferguson, Krishnan Raghavachari, David J. Michalak, Yves Chabal

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The vibrational spectra of atomically flat hydrogen- and deuterium-passivated Si(111)-(1 × 1) surfaces are investigated using theoretical and experimental techniques. An unexpected isotopic shift is observed for the Si-H bending mode when hydrogen is replaced with deuterium, with δ(Si-H) = 626 cm-1 and δ(Si-D) = 537 cm -1. The Si-H stretching mode, in contrast, behaves as expected with v(Si-H) = 2083 cm-1 and v(Si-D) = 1516 cm-1. Density functional studies reveal that the mode observed at 537 cm-1 is mostly a phonon mode, which results from the coupling of near-surface phonons with the lower frequency bending mode of the deuterated surface. This coupling causes a shift in the ordering of the expected vibrational modes when hydrogen is replaced by deuterium. We also suggest that such a mode around 535 cm -1 should be seen for many other surfaces and is a general feature of many monovalently terminated Si(111) surfaces.

Original languageEnglish (US)
Pages (from-to)1034-1039
Number of pages6
JournalJournal of Physical Chemistry C
Volume112
Issue number4
DOIs
StatePublished - Jan 31 2008
Externally publishedYes

Fingerprint

Deuterium
Adsorbates
deuterium
Hydrogen
interactions
hydrogen
Vibrational spectra
Phonons
shift
Stretching
vibrational spectra
vibration mode
phonons
low frequencies
causes

ASJC Scopus subject areas

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

Cite this

Ferguson, G. A., Raghavachari, K., Michalak, D. J., & Chabal, Y. (2008). Adsorbate-surface phonon interactions in deuterium-passivated Si(111)-(1 × 1). Journal of Physical Chemistry C, 112(4), 1034-1039. https://doi.org/10.1021/jp0758768

Adsorbate-surface phonon interactions in deuterium-passivated Si(111)-(1 × 1). / Ferguson, Glen A.; Raghavachari, Krishnan; Michalak, David J.; Chabal, Yves.

In: Journal of Physical Chemistry C, Vol. 112, No. 4, 31.01.2008, p. 1034-1039.

Research output: Contribution to journalArticle

Ferguson, GA, Raghavachari, K, Michalak, DJ & Chabal, Y 2008, 'Adsorbate-surface phonon interactions in deuterium-passivated Si(111)-(1 × 1)', Journal of Physical Chemistry C, vol. 112, no. 4, pp. 1034-1039. https://doi.org/10.1021/jp0758768
Ferguson, Glen A. ; Raghavachari, Krishnan ; Michalak, David J. ; Chabal, Yves. / Adsorbate-surface phonon interactions in deuterium-passivated Si(111)-(1 × 1). In: Journal of Physical Chemistry C. 2008 ; Vol. 112, No. 4. pp. 1034-1039.
@article{c1e3673241dc45d89865551cf71ffaaf,
title = "Adsorbate-surface phonon interactions in deuterium-passivated Si(111)-(1 × 1)",
abstract = "The vibrational spectra of atomically flat hydrogen- and deuterium-passivated Si(111)-(1 × 1) surfaces are investigated using theoretical and experimental techniques. An unexpected isotopic shift is observed for the Si-H bending mode when hydrogen is replaced with deuterium, with δ(Si-H) = 626 cm-1 and δ(Si-D) = 537 cm -1. The Si-H stretching mode, in contrast, behaves as expected with v(Si-H) = 2083 cm-1 and v(Si-D) = 1516 cm-1. Density functional studies reveal that the mode observed at 537 cm-1 is mostly a phonon mode, which results from the coupling of near-surface phonons with the lower frequency bending mode of the deuterated surface. This coupling causes a shift in the ordering of the expected vibrational modes when hydrogen is replaced by deuterium. We also suggest that such a mode around 535 cm -1 should be seen for many other surfaces and is a general feature of many monovalently terminated Si(111) surfaces.",
author = "Ferguson, {Glen A.} and Krishnan Raghavachari and Michalak, {David J.} and Yves Chabal",
year = "2008",
month = "1",
day = "31",
doi = "10.1021/jp0758768",
language = "English (US)",
volume = "112",
pages = "1034--1039",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "4",

}

TY - JOUR

T1 - Adsorbate-surface phonon interactions in deuterium-passivated Si(111)-(1 × 1)

AU - Ferguson, Glen A.

AU - Raghavachari, Krishnan

AU - Michalak, David J.

AU - Chabal, Yves

PY - 2008/1/31

Y1 - 2008/1/31

N2 - The vibrational spectra of atomically flat hydrogen- and deuterium-passivated Si(111)-(1 × 1) surfaces are investigated using theoretical and experimental techniques. An unexpected isotopic shift is observed for the Si-H bending mode when hydrogen is replaced with deuterium, with δ(Si-H) = 626 cm-1 and δ(Si-D) = 537 cm -1. The Si-H stretching mode, in contrast, behaves as expected with v(Si-H) = 2083 cm-1 and v(Si-D) = 1516 cm-1. Density functional studies reveal that the mode observed at 537 cm-1 is mostly a phonon mode, which results from the coupling of near-surface phonons with the lower frequency bending mode of the deuterated surface. This coupling causes a shift in the ordering of the expected vibrational modes when hydrogen is replaced by deuterium. We also suggest that such a mode around 535 cm -1 should be seen for many other surfaces and is a general feature of many monovalently terminated Si(111) surfaces.

AB - The vibrational spectra of atomically flat hydrogen- and deuterium-passivated Si(111)-(1 × 1) surfaces are investigated using theoretical and experimental techniques. An unexpected isotopic shift is observed for the Si-H bending mode when hydrogen is replaced with deuterium, with δ(Si-H) = 626 cm-1 and δ(Si-D) = 537 cm -1. The Si-H stretching mode, in contrast, behaves as expected with v(Si-H) = 2083 cm-1 and v(Si-D) = 1516 cm-1. Density functional studies reveal that the mode observed at 537 cm-1 is mostly a phonon mode, which results from the coupling of near-surface phonons with the lower frequency bending mode of the deuterated surface. This coupling causes a shift in the ordering of the expected vibrational modes when hydrogen is replaced by deuterium. We also suggest that such a mode around 535 cm -1 should be seen for many other surfaces and is a general feature of many monovalently terminated Si(111) surfaces.

UR - http://www.scopus.com/inward/record.url?scp=39349115110&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=39349115110&partnerID=8YFLogxK

U2 - 10.1021/jp0758768

DO - 10.1021/jp0758768

M3 - Article

AN - SCOPUS:39349115110

VL - 112

SP - 1034

EP - 1039

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 4

ER -