Self-assembled line growth of allyl alcohol on the H-terminated Si(100)-(2 × 1) surface

Yun Ki Choi, Jin Ho Choi, Jun-Hyung Cho

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Using first-principles density-functional calculations, we investigate the growth mechanism of allyl alcohol (ALA) line on the H-terminated Si(100)-(2 × 1) surface. Unlike the allyl mercaptan (CH 2 = CH - CH 2 - SH) line, which was observed to grow across the Si dimer rows, we find that ALA (CH 2 = CH - CH 2 - OH) has the line growth along the Si dimer row. The self-assembled growth of ALA line occurs via the radical chain reaction mechanism, similar to the case of a typical alkene molecule, styrene. Our calculated energy profile along the reaction pathway shows that the different growth direction of ALA line compared with that of allyl mercaptan line is ascribed to the great instability of the oxygen radical intermediate, which prevents the line growth across the dimer rows.

Original languageEnglish
Pages (from-to)461-463
Number of pages3
JournalSurface Science
Volume606
Issue number3-4
DOIs
StatePublished - 2012 Feb 1

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alcohols
Alcohols
methylidyne
Dimers
Sulfhydryl Compounds
dimers
thiols
Styrene
Alkenes
Olefins
Density functional theory
Reactive Oxygen Species
styrenes
alkenes
allyl alcohol
Molecules
Oxygen
oxygen
profiles
molecules

Keywords

  • Density functional calculations
  • Molecular line
  • Reaction pathway
  • Silicon surface

Cite this

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abstract = "Using first-principles density-functional calculations, we investigate the growth mechanism of allyl alcohol (ALA) line on the H-terminated Si(100)-(2 × 1) surface. Unlike the allyl mercaptan (CH 2 = CH - CH 2 - SH) line, which was observed to grow across the Si dimer rows, we find that ALA (CH 2 = CH - CH 2 - OH) has the line growth along the Si dimer row. The self-assembled growth of ALA line occurs via the radical chain reaction mechanism, similar to the case of a typical alkene molecule, styrene. Our calculated energy profile along the reaction pathway shows that the different growth direction of ALA line compared with that of allyl mercaptan line is ascribed to the great instability of the oxygen radical intermediate, which prevents the line growth across the dimer rows.",
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Self-assembled line growth of allyl alcohol on the H-terminated Si(100)-(2 × 1) surface. / Choi, Yun Ki; Choi, Jin Ho; Cho, Jun-Hyung.

In: Surface Science, Vol. 606, No. 3-4, 01.02.2012, p. 461-463.

Research output: Contribution to journalArticle

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AU - Choi, Yun Ki

AU - Choi, Jin Ho

AU - Cho, Jun-Hyung

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AB - Using first-principles density-functional calculations, we investigate the growth mechanism of allyl alcohol (ALA) line on the H-terminated Si(100)-(2 × 1) surface. Unlike the allyl mercaptan (CH 2 = CH - CH 2 - SH) line, which was observed to grow across the Si dimer rows, we find that ALA (CH 2 = CH - CH 2 - OH) has the line growth along the Si dimer row. The self-assembled growth of ALA line occurs via the radical chain reaction mechanism, similar to the case of a typical alkene molecule, styrene. Our calculated energy profile along the reaction pathway shows that the different growth direction of ALA line compared with that of allyl mercaptan line is ascribed to the great instability of the oxygen radical intermediate, which prevents the line growth across the dimer rows.

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