Dissociative adsorption of vinyl bromide on Si(001): A first-principles study

Jun-Hyung Cho, Leonard Kleinman

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The adsorption of vinyl bromide on the Si(001) surface is investigated by first-principles density-functional calculations within the generalized gradient approximation. We find that the formation of the two adsorption configurations (i.e., the di-σ structure on top of a Si dimer and the end-bridge structure across the ends of two adjacent Si dimers) takes place with no barrier. Both chemisorption states proceed to undergo C - Br dissociation over an energy barrier of ∼0.30 eV. Our results do not support the conclusion drawn from a recent high-resolution electron energy loss spectroscopy (HREELS), where the formation of the di-σ structure would occur via a strongly bound precursor state with an activation energy of 0.283 eV. Our calculated energy profiles for the reaction pathways indicate that the precursor and chemisorption states proposed by the HREELS experiment should be reinterpreted in terms of the chemisorption and dissociative states, respectively.

Original languageEnglish
Article number125330
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number12
DOIs
StatePublished - 2005 Mar 15

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chemisorption
bromides
adsorption
energy dissipation
dimers
electron energy
bridges (structures)
high resolution
spectroscopy
dissociation
activation energy
gradients
energy
profiles
configurations
approximation

Cite this

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abstract = "The adsorption of vinyl bromide on the Si(001) surface is investigated by first-principles density-functional calculations within the generalized gradient approximation. We find that the formation of the two adsorption configurations (i.e., the di-σ structure on top of a Si dimer and the end-bridge structure across the ends of two adjacent Si dimers) takes place with no barrier. Both chemisorption states proceed to undergo C - Br dissociation over an energy barrier of ∼0.30 eV. Our results do not support the conclusion drawn from a recent high-resolution electron energy loss spectroscopy (HREELS), where the formation of the di-σ structure would occur via a strongly bound precursor state with an activation energy of 0.283 eV. Our calculated energy profiles for the reaction pathways indicate that the precursor and chemisorption states proposed by the HREELS experiment should be reinterpreted in terms of the chemisorption and dissociative states, respectively.",
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Dissociative adsorption of vinyl bromide on Si(001) : A first-principles study. / Cho, Jun-Hyung; Kleinman, Leonard.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 71, No. 12, 125330, 15.03.2005.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Dissociative adsorption of vinyl bromide on Si(001)

T2 - A first-principles study

AU - Cho, Jun-Hyung

AU - Kleinman, Leonard

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N2 - The adsorption of vinyl bromide on the Si(001) surface is investigated by first-principles density-functional calculations within the generalized gradient approximation. We find that the formation of the two adsorption configurations (i.e., the di-σ structure on top of a Si dimer and the end-bridge structure across the ends of two adjacent Si dimers) takes place with no barrier. Both chemisorption states proceed to undergo C - Br dissociation over an energy barrier of ∼0.30 eV. Our results do not support the conclusion drawn from a recent high-resolution electron energy loss spectroscopy (HREELS), where the formation of the di-σ structure would occur via a strongly bound precursor state with an activation energy of 0.283 eV. Our calculated energy profiles for the reaction pathways indicate that the precursor and chemisorption states proposed by the HREELS experiment should be reinterpreted in terms of the chemisorption and dissociative states, respectively.

AB - The adsorption of vinyl bromide on the Si(001) surface is investigated by first-principles density-functional calculations within the generalized gradient approximation. We find that the formation of the two adsorption configurations (i.e., the di-σ structure on top of a Si dimer and the end-bridge structure across the ends of two adjacent Si dimers) takes place with no barrier. Both chemisorption states proceed to undergo C - Br dissociation over an energy barrier of ∼0.30 eV. Our results do not support the conclusion drawn from a recent high-resolution electron energy loss spectroscopy (HREELS), where the formation of the di-σ structure would occur via a strongly bound precursor state with an activation energy of 0.283 eV. Our calculated energy profiles for the reaction pathways indicate that the precursor and chemisorption states proposed by the HREELS experiment should be reinterpreted in terms of the chemisorption and dissociative states, respectively.

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