Mechanism of Benzene Monolayer Formation on Si(100)-2×1 Studied by Surface Differential Reflectance Spectroscopy

Coustel, Romain; Pluchery, Olivier; Witkowski, Nadine; Borensztein, Y.

doi:10.1021/jp412327p

Cited by 4 publications

(1 citation statement)

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“…The reactions of benzene − and pyridine − with the Si(001) surface have been the subject of numerous studies, and the major adsorbate configurations are known. For benzene, the initial chemisorption structure is the 1,4-dimer-bridge, also known as the butterfly (BF) configuration [Figure (a)], in which the molecule binds with two covalent bonds to a single Si–Si dimer.…”

Section: Introductionmentioning

confidence: 99%

Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory

et al. 2017

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The adsorption chemistry of benzene and pyridine on the silicon (001) surface is characterized by two prominent adsorbate configurations: a precursor structure bonded to a single Si−Si dimer and a "tight-bridge" configuration that connects two adjacent dimers. We examine here the performance of 20 density functionals in predicting the relative stability of these two configurations. Discrepancies between the predicted and experimentally observed preferred structures highlight the importance of long-range exact-exchange terms in these adsorbate systems. These terms, however, tend to be detrimental to the prediction of adsorption and activation energies. We discuss this conundrum in terms of systematic exchange-correlation errors that scale with the number of molecule−surface bonds.

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Section: Introductionmentioning

confidence: 99%

Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory

et al. 2017

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Anaerobic vs. aerobic preparation of silicon nanoparticles by stirred media milling. The effects of dioxygen, milling solvent, and milling time on particle size, surface area, crystallinity, surface/near-surface composition, and reactivity

et al. 2016

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Small Molecules Adsorbed on Silicon Surfaces: Two Cases Through Time

Carbone

2017

Surf. Rev. Lett.

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The adsorption of small organic molecules on silicon surfaces has been long a subject of investigations, as it provides the fundamental basis of silicon-based technologies in many fields. Several approaches were used, both theoretical and experimental, on many types of adsorbate-substrate systems aiming at determining preferential sites and geometries of adsorption, stable configurations, transition barriers, adsorption mechanisms, electronic structures among others. The research efforts, though, did not always bring to conclusive arguments and on some systems investigations are still going on following the evolution of the experimental techniques and computational methods. In this review, two case studies are reported: benzene and methanol on Si(100)2(Formula presented.)1, i.e. examples of a molecular and a dissociative adsorption. The adsorption of benzene on Si(100)2(Formula presented.)1 is still an open case, as it may adsorb in di-(Formula presented.) or tetra-(Formula presented.) bonded configurations, but contrasting evidences have been reported so far, on which of the two is the most stable one and the debate is still open. The adsorption of methanol is less controversial and it is widely accepted it is dissociative with breakage of the O–H at low coverages. But also in this case, investigations are going on to elucidate the adsorption mechanism

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Mechanism of Benzene Monolayer Formation on Si(100)-2×1 Studied by Surface Differential Reflectance Spectroscopy

Cited by 4 publications

References 47 publications

Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory

Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory

Anaerobic vs. aerobic preparation of silicon nanoparticles by stirred media milling. The effects of dioxygen, milling solvent, and milling time on particle size, surface area, crystallinity, surface/near-surface composition, and reactivity

Small Molecules Adsorbed on Silicon Surfaces: Two Cases Through Time

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