Adsorption and reaction of Si2H5 on clean and H-covered Si(100)-(2 × 1) surfaces: A computational study

Hsin Tsung Chen, Chi-Chuan Hwang, Hsing Jung Chiang, Jee Gong Chang

Research output: Contribution to journalArticle

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Abstract

A spin-polarized density functional theory calculation was carried out to characterize the adsorption and decomposition of Si2H5 radical on the clean and H-covered Si(100)-(2 × 1) surface. The adsorption structures and energies of Si2H5, Si2H 4, SiH3, and SiH2 on the Si(100)-(2 × 1) surface were predicted. It was found that Si2H5, Si 2H4, SiH3, and SiH2 preferentially adsorb at the dimer-a, intrarow, dimer-b, and in-dimer sites, respectively. Potential energy profiles for the reactions of Si2H5 radical on the clean and H-covered Si(100)-(2 × 1) surfaces were constructed using the nudged elastic band (NEB) method. Calculations show that the Si2H5 radical can easily decompose to Si 2H4(a), SiH3(a), SiH2(a), and H (a) without any thermal activation, and the decomposition of Si(100)/Si2H5(a) → Si2H 4(a)/Si(100)/H(a) may be the dominant mechanism on the clean Si(100) surface because of its low barrier and high exothermicity. The most likely mechanism for the reaction of Si2H5 on the H-covered Si(100)-(2 × 1) surface is the reaction of Si2H 5(a) + H(a) → 2SiH3(a) with an exothermicity of 2.3 kcal/mol by passing a barrier of 59.9 kcal/mol.

Original languageEnglish
Pages (from-to)15369-15374
Number of pages6
JournalJournal of Physical Chemistry C
Volume115
Issue number31
DOIs
Publication statusPublished - 2011 Aug 11

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Adsorption
adsorption
Dimers
dimers
Decomposition
decomposition
Potential energy
Density functional theory
Chemical activation
potential energy
activation
density functional theory
profiles
energy

All Science Journal Classification (ASJC) codes

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

Cite this

Chen, Hsin Tsung ; Hwang, Chi-Chuan ; Chiang, Hsing Jung ; Chang, Jee Gong. / Adsorption and reaction of Si2H5 on clean and H-covered Si(100)-(2 × 1) surfaces : A computational study. In: Journal of Physical Chemistry C. 2011 ; Vol. 115, No. 31. pp. 15369-15374.
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abstract = "A spin-polarized density functional theory calculation was carried out to characterize the adsorption and decomposition of Si2H5 radical on the clean and H-covered Si(100)-(2 × 1) surface. The adsorption structures and energies of Si2H5, Si2H 4, SiH3, and SiH2 on the Si(100)-(2 × 1) surface were predicted. It was found that Si2H5, Si 2H4, SiH3, and SiH2 preferentially adsorb at the dimer-a, intrarow, dimer-b, and in-dimer sites, respectively. Potential energy profiles for the reactions of Si2H5 radical on the clean and H-covered Si(100)-(2 × 1) surfaces were constructed using the nudged elastic band (NEB) method. Calculations show that the Si2H5 radical can easily decompose to Si 2H4(a), SiH3(a), SiH2(a), and H (a) without any thermal activation, and the decomposition of Si(100)/Si2H5(a) → Si2H 4(a)/Si(100)/H(a) may be the dominant mechanism on the clean Si(100) surface because of its low barrier and high exothermicity. The most likely mechanism for the reaction of Si2H5 on the H-covered Si(100)-(2 × 1) surface is the reaction of Si2H 5(a) + H(a) → 2SiH3(a) with an exothermicity of 2.3 kcal/mol by passing a barrier of 59.9 kcal/mol.",
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Adsorption and reaction of Si2H5 on clean and H-covered Si(100)-(2 × 1) surfaces : A computational study. / Chen, Hsin Tsung; Hwang, Chi-Chuan; Chiang, Hsing Jung; Chang, Jee Gong.

In: Journal of Physical Chemistry C, Vol. 115, No. 31, 11.08.2011, p. 15369-15374.

Research output: Contribution to journalArticle

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T1 - Adsorption and reaction of Si2H5 on clean and H-covered Si(100)-(2 × 1) surfaces

T2 - A computational study

AU - Chen, Hsin Tsung

AU - Hwang, Chi-Chuan

AU - Chiang, Hsing Jung

AU - Chang, Jee Gong

PY - 2011/8/11

Y1 - 2011/8/11

N2 - A spin-polarized density functional theory calculation was carried out to characterize the adsorption and decomposition of Si2H5 radical on the clean and H-covered Si(100)-(2 × 1) surface. The adsorption structures and energies of Si2H5, Si2H 4, SiH3, and SiH2 on the Si(100)-(2 × 1) surface were predicted. It was found that Si2H5, Si 2H4, SiH3, and SiH2 preferentially adsorb at the dimer-a, intrarow, dimer-b, and in-dimer sites, respectively. Potential energy profiles for the reactions of Si2H5 radical on the clean and H-covered Si(100)-(2 × 1) surfaces were constructed using the nudged elastic band (NEB) method. Calculations show that the Si2H5 radical can easily decompose to Si 2H4(a), SiH3(a), SiH2(a), and H (a) without any thermal activation, and the decomposition of Si(100)/Si2H5(a) → Si2H 4(a)/Si(100)/H(a) may be the dominant mechanism on the clean Si(100) surface because of its low barrier and high exothermicity. The most likely mechanism for the reaction of Si2H5 on the H-covered Si(100)-(2 × 1) surface is the reaction of Si2H 5(a) + H(a) → 2SiH3(a) with an exothermicity of 2.3 kcal/mol by passing a barrier of 59.9 kcal/mol.

AB - A spin-polarized density functional theory calculation was carried out to characterize the adsorption and decomposition of Si2H5 radical on the clean and H-covered Si(100)-(2 × 1) surface. The adsorption structures and energies of Si2H5, Si2H 4, SiH3, and SiH2 on the Si(100)-(2 × 1) surface were predicted. It was found that Si2H5, Si 2H4, SiH3, and SiH2 preferentially adsorb at the dimer-a, intrarow, dimer-b, and in-dimer sites, respectively. Potential energy profiles for the reactions of Si2H5 radical on the clean and H-covered Si(100)-(2 × 1) surfaces were constructed using the nudged elastic band (NEB) method. Calculations show that the Si2H5 radical can easily decompose to Si 2H4(a), SiH3(a), SiH2(a), and H (a) without any thermal activation, and the decomposition of Si(100)/Si2H5(a) → Si2H 4(a)/Si(100)/H(a) may be the dominant mechanism on the clean Si(100) surface because of its low barrier and high exothermicity. The most likely mechanism for the reaction of Si2H5 on the H-covered Si(100)-(2 × 1) surface is the reaction of Si2H 5(a) + H(a) → 2SiH3(a) with an exothermicity of 2.3 kcal/mol by passing a barrier of 59.9 kcal/mol.

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JO - Journal of Physical Chemistry C

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SN - 1932-7447

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