Vibrational properties of Si(111) surfaces terminated by different functional groups have been investigated using density functional theory (DFT). The variations in methyl-related frequencies in different chemical environments, e.g., in methane, methylsilane and ethylsilane, and the methyl- and ethyl-terminated Si(111) surfaces are well predicted by DFT within the local density approximation. In particular, DFT calculations provide useful information on trends and mode assignments in cases where the surface coverage and morphology are not well established experimentally, e.g., in the case of the ethyl-terminated Si(111) surface. Influences of DFT exchange-correlation functionals and anharmonic effects on computed vibrational frequencies are discussed.
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13 February 2012
Research Article|
February 16 2012
Vibrational properties of alkyl monolayers on Si(111) surfaces: Predictions from ab-initio calculations
Yan Li;
Yan Li
a)
1Computational Science Center,
Brookhaven National Laboratory
, Upton, New York 11973, USA
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Giulia Galli
Giulia Galli
2Department of Chemistry and Department of Physics,
University of California
, Davis, California 95616, USA
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a)
Electronic mail: ynli@bnl.gov.
Appl. Phys. Lett. 100, 071605 (2012)
Article history
Received:
October 12 2011
Accepted:
January 29 2012
Citation
Yan Li, Giulia Galli; Vibrational properties of alkyl monolayers on Si(111) surfaces: Predictions from ab-initio calculations. Appl. Phys. Lett. 13 February 2012; 100 (7): 071605. https://doi.org/10.1063/1.3685489
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