Energetics and Interactions of Mixed Halogen Adsorbates on the Si(100) Surface

Lin, Ying-Hsiu; Li, Hong-Dao; Jeng, Horng‐Tay; Lin, Deng−Sung

doi:10.1021/jp201251j

Cited by 9 publications

(23 citation statements)

References 35 publications

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“…Earlier experiments of HCl and HBr on Si(100) were performedin contrast to the present workat saturation coverage − or on a hydrogenated surface . While dissociative attachment was found to be a major pathway, previous authors found evidence of the abstraction of single atoms, H or Cl, by the surface.…”

Section: Introductioncontrasting

confidence: 56%

Charge-Transfer in Silicon Governs the Pattern of Dissociative Attachment of Hydrogen Halides: HCl, HBr, and HI

et al. 2016

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The dissociative attachment of hydrogen halides, HCl, HBr, and HI, on Si(100) was studied by scanning tunneling microscopy, and modeled by molecular dynamics computations based on density functional theory. The relative yields of on-dimer (OD), inter-dimer (ID), and inter-row (IR) products, reported here for the first time, were unaltered by temperature change, indicative of barrier-free reaction. Interdimer reaction was found experimentally to be overwhelmingly the favored reaction path at all temperatures, 175−300 K. This is a preference that theory accounts for by a combination of kinematics favoring the initial approach of H, and subsequent charge-displacement directing the halogen atom to an inter-dimer site. Molecular dynamics, with statistical sampling of the initial collision-geometry at the surface, showed that the light H-atom invariably was the first to engage with the surface, forming H−Si. This bond-formation resulted in directional charge-transfer to a neighboring Si dimer-pair of the same dimer-row. As a consequence this neighboring Si became attractive to the incoming electrophilic halogen-atom, accounting for the observed strong preference for the inter-dimer outcome.

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Section: Introductioncontrasting

confidence: 56%

Charge-Transfer in Silicon Governs the Pattern of Dissociative Attachment of Hydrogen Halides: HCl, HBr, and HI

et al. 2016

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“…The bond energy for I 2 , 1.48 eV, is smaller than that of Si−I, 2.34 eV. 5,28 From an energy point of view, the abstract adsorption is exothermic…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Iodine Adsorption on Arrays, Clusters, and Pairs of Reactive Sites on the Si(100) Surface

Ferng

Lin

2012

J. Phys. Chem. C

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Isolated, paired, and clustered dangling bonds are prepared on a Si(100) surface as well-defined chemically reactive sites for chemisorption of iodine diatomic molecules. The surrounding dangling bonds around a designed reactant configuration are passivated by hydrogen- and iodine-termination. Following exposure to I2 at room temperature, the adsorbate configurations on these reactive sites have been examined using scanning tunneling microscopy (STM). On clean Si(100), three types (type-I, type-II, and type-M) of adsorption pathways have been identified, consistent with previous findings. The results from H- and I-masked Si(100) show that at least two dangling bonds in the same row and in close proximity (<4 Å) are needed to trigger chemisorption and that dissociative adsorption is the dominant mechanism. Contrary to its major role on clean Si(100), type-II adsorption is not observed when the two needed dangling bonds are surrounded by H-adatoms. These findings indicate that a seemingly simple chemisorption reaction on reactive sites involves not only the sites themselves but also the relevant surrounding bonds and adatoms.

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“…If the mixed adsorbates form ordered structures, the basic building blocks for the Si(100):AH surface are either mixed occupation dimers (MOD) A-Si-Si-H (AH for short) or H-Si-Si-A (HA), or paired occupation dimers (POD) A-Si-Si-A (AA) or H-Si-Si-H (HH). Following a previous report [15], eight different ordered adsorbate structures can be formed as listed in Table 1 in a (4 × 2) cell. Labels "m" and "p" in Table 1 indicate that the structure is formed, respectively, by MODs and PODs.…”

Section: Interaction Model and Energy Calculationsmentioning

confidence: 99%

“…Particularly, the energy for (2 × 1)-p, E 8, AH , is the mean of the two energies for A-and H-terminated (2 × 1) structure, respectively. Because the interactions between H and A are presumably negligible [15], we can further reduce the number of terms in the interactions by assuming π HH = π AH = 0, where π = η, α, β, ρ, or γ. With these simplifications, the relative interaction energies E i for the mixed hydrogen-organic moiety terminated surfaces Si(100): AH contain only the interactions between two adsorbates A as listed in Table 1.…”

Section: Calculated Adsorbate-adsorbate Energy In Various Directionsmentioning

confidence: 99%

“…Previously a calculation scheme has been introduced to untangle concurrently various nearest-neighboring (NN) and next-nearest-neighboring (NNN) interactions due to steric repulsive interactions from atomic adsorbates [15]. As this investigation will demonstrate, a further development of this method allows a successful decomposition of AAIs into the attractive contribution and the steric repulsion for various multi-atomic adsorbates.…”

Section: Introductionmentioning

confidence: 98%

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Separation of the attractive and repulsive contributions to the adsorbate–adsorbate interactions of polar adsorbates on Si(100)

2015

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Energetics and Interactions of Mixed Halogen Adsorbates on the Si(100) Surface

Cited by 9 publications

References 35 publications

Charge-Transfer in Silicon Governs the Pattern of Dissociative Attachment of Hydrogen Halides: HCl, HBr, and HI

Charge-Transfer in Silicon Governs the Pattern of Dissociative Attachment of Hydrogen Halides: HCl, HBr, and HI

Iodine Adsorption on Arrays, Clusters, and Pairs of Reactive Sites on the Si(100) Surface

Separation of the attractive and repulsive contributions to the adsorbate–adsorbate interactions of polar adsorbates on Si(100)

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