Beyond the intradimer [2 + 2] cycloaddition chemistry of ethylene on Si(1 0 0): theoretical evidence on the occurrence of interdimer reaction

Lü, Xin; Zhu, Mengping

doi:10.1016/j.cplett.2004.06.023

Cited by 24 publications

(27 citation statements)

References 24 publications

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“…Surface structures with interfacial bonding involving more than one surface dimer may also exist. Hovis et al and Lu et al . have reported interdimer surface structures on Si(100) surface.…”

Section: Computational Detailsmentioning

confidence: 99%

Density Functional Theory Investigation of Product Distribution following Reaction of Acrylonitrile on Diamond (001)-2×1 Surface

et al. 2006

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The reaction of acrylonitrile with the C(001)-2 x 1 surface has been investigated by employing density functional cluster model calculations. The calculations revealed eight possible reaction pathways for acrylonitrile with the surface dimer. Full geometry optimized structures were obtained for all adducts, including intra- and interdimer reaction products. These results were analyzed in terms of both the total energy values and the detailed optimized geometries. We find that the reaction of acrylonitrile with the diamond (001) surface occurs primarily through its nonpolar C=C group and the intradimer [2+2](cc) product is the dominant product. All these results are in good agreement with the experimental work by Schwartz. It is noteworthy that the isomerization process plays an important role in the chemisorption process. Both intradimer [4+2] product and interdimer [2+2](cc) product can isomerize to the intradimer [2+2](cc) product. The present study shows that the isomerization between intradimer [4+2] product and intradimer [2+2](cc) product is slightly favorable over the direct path to formation of the intradimer [2+2](cc) product.

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Section: Computational Detailsmentioning

confidence: 99%

Density Functional Theory Investigation of Product Distribution following Reaction of Acrylonitrile on Diamond (001)-2×1 Surface

et al. 2006

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“…For the N−H dissociation of glycine on Si(001), Qu et al found that the formation of the ID configuration had a lower activation energy as compared to that of the OD configuration. Lu and Zhu have shown that intradimer as well as interdimer reactions play an important role in the technologically important alkene/Si(001) chemistry. Using ab initio molecular dynamics calculations, Minary and Tuckerman found that the reaction of butadiene on Si(001) yielded both the intradimer and the interdimer products, in good agreement with experimental observations.…”

Section: Introductionmentioning

confidence: 99%

Two Dissociation Pathways of Water and Ammonia on the Si(001) Surface

Lee

Cho

2006

J. Phys. Chem. B

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Using first-principles density-functional calculations, we investigated two competing pathways for the dissociation of water and ammonia on a Si(001) surface. For both systems, we found that, in addition to the conventionally accepted intradimer transfer of the H atom, the interdimer transfer of the H atom can be equally probable with the same reaction mechanism. Our analysis shows that the two dissociation pathways occur through the Lewis acid-base reaction between the partially positive H ion and the electron-abundant up atom of the buckled Si dimer. The result of the interdimer H transfer not only supports a recently proposed model for C-defect on Si(001) but also corresponds to the recent scanning tunneling microscopy data of ammonia dissociation on Si(001).

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“…Recently, a number of experimental and theoretical studies have clearly shown that the cycloadditions of unsaturated organic molecules on Si(100)-2×1 also involve two neighboring dimers from either the same row or two adjacent rows. ,,,− To further investigate the interdimer [4+2]-like cycloadditions, clusters (Si 15 H 16 and Si 23 H 24 ) containing two Si dimers were built. Figure shows the intradimer products (A) and interdimer adducts involving two Si atoms in the same row (B) and in two adjacent rows (C).…”

Section: Resultsmentioning

confidence: 99%

A [4+2]-like Cycloaddition of Methyl Methacrylate on Si(100)-2×1

Huang

Ning

et al. 2005

Langmuir

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The attachment of methyl methacrylate (MMA) on Si(100)-2x1 was investigated using high-resolution electron energy loss spectroscopy (HREELS), X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and density functional theory (DFT) calculations. The HREELS spectra of chemisorbed MMA show the disappearance of characteristic vibrations of C=O (1725 cm(-1)) and C(sp(2))-H (3110, 1400, and 962 cm(-1)) coupled with the blue shift of the C=C stretching mode by 34 cm(-1) compared to those of physisorbed molecules. These results clearly demonstrate that both C=C and C=O in MMA directly participate in the interaction with the surface to form a SiCH(2)C(CH(3))=C(OCH(3))OSi species via a [4+2]-like cycloaddition. This binding configuration was further supported by XPS, UPS, and DFT studies.

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Beyond the intradimer [2 + 2] cycloaddition chemistry of ethylene on Si(1 0 0): theoretical evidence on the occurrence of interdimer reaction

Cited by 24 publications

References 24 publications

Density Functional Theory Investigation of Product Distribution following Reaction of Acrylonitrile on Diamond (001)-2×1 Surface

Density Functional Theory Investigation of Product Distribution following Reaction of Acrylonitrile on Diamond (001)-2×1 Surface

Two Dissociation Pathways of Water and Ammonia on the Si(001) Surface

A [4+2]-like Cycloaddition of Methyl Methacrylate on Si(100)-2×1

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