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  4. First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100): H2O surface
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research article

First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100): H2O surface

Giustino, F.
•
Pasquarello, Alfredo  
2008
Physical Review B

We calculate the transverse and the longitudinal infrared absorption spectra of the hydrated silicon surface using a first-principles approach. The absorption spectra are computed for two different configurations of water molecules dissociatively chemisorbed on the Si(100)-(2 X 1) surface at full coverage. Our calculations compare favorably with the experimental spectra for both the frequency and the intensity of the absorption peaks. Our results suggest the possibility of combining infrared spectroscopy and first-principles theoretical modeling to investigate the phase diagram of the Si(100): H2O surface and similar systems. We also provide a detailed discussion of the underlying formalism, already introduced by Giustino and Pasquarello [Phys. Rev. Lett. 95, 187402 (2005)]. The methods described here are of general validity and provide a basis for the theoretical modeling of infrared spectroscopy at surfaces and interfaces.

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Type
research article
DOI
10.1103/PhysRevB.78.075307
Web of Science ID

WOS:000259406700065

Author(s)
Giustino, F.
Pasquarello, Alfredo  
Date Issued

2008

Published in
Physical Review B
Volume

78

Issue

7

Article Number

075307

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43541
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