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Lu, Wenchang; Schmidt, Wolf Gero; Bernholc, J.

doi:10.1103/physrevb.68.115327

Cited by 26 publications

(16 citation statements)

References 44 publications

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“…In the present work we explore the potential of RAS for monitoring these processes by calculating the RAS spectra for the initial stages of the Si(001) surface oxidation as well as for energetically favourable configurations of 9,10-phenanthrenequinone (PQ) adsorbed on Si(001). Theoretical results for cyclopentene-adsorbed Si(001) surfaces obtained earlier by some of the present authors [30] are compared with measured data.…”

mentioning

confidence: 76%

“…The calculations for cyclopentene-covered Si(001) surfaces [30] were performed using a real-space multigrid implementation [40,41] of DFT-GGA and non-local normconserving pseudopotentials [42].…”

Section: Computationmentioning

confidence: 99%

“…On the other hand, optical spectroscopies such as reflectance anisotropy spectroscopy (RAS) have been shown to be highly successful in the determination of semiconductor surface structures. At present, however, there are only very few studies that explore optical anisotropies of organically modified semiconductors experimentally [54][55][56] or computationally [30][31][32]. In particular, we are not aware of any study where measured and calculated optical anisotropies have been compared for organic molecule adsorption on a semiconductor surface.…”

Section: Organic Molecule Adsorption On Si Surfacesmentioning

confidence: 99%

“…Moreover, it is mainly limited to a few model cases such as clean and hydrogen covered Si surfaces [5,[11][12][13][14][15] or planes of III-V compound semiconductors [16][17][18][19][20][21][22][23][24][25][26][27][28]. Only very few theoretical works have been dedicated to clarifying the influence of the technologically relevant oxidation [29] and organic functionalization processes [30][31][32] on the RAS spectra of Si(001). In the present work we explore the potential of RAS for monitoring these processes by calculating the RAS spectra for the initial stages of the Si(001) surface oxidation as well as for energetically favourable configurations of 9,10-phenanthrenequinone (PQ) adsorbed on Si(001).…”

mentioning

confidence: 99%

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Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions

Schmidt

Fuchs

Hermann

et al. 2004

J. Phys.: Condens. Matter

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In the last couple of years there has been much methodological and computational progress in the modelling of optical properties from first principles. Reflectance anisotropy spectra (RAS) can now be calculated with true predictive power and can thus be used to draw conclusions directly on the surface geometry. In the present work we study two potentially very interesting applications for RAS: the oxidation of Si(001) and the functionalization of the Si surface with organic molecules. Our calculations confirm experimental indications that the polarity of the interface-induced optical anisotropy is reversed layer by layer with increasing oxide thickness. The oscillation of the RAS amplitude should thus allow for the quantitative monitoring of the vertical progression of the oxidation. Our results for Si(001) surfaces modified by cyclopentene and 9,10-phenanthrenequinone adsorption show a strong sensitivity of the RAS signal with respect to the adsorption geometry. Comparison with experimental data shows that cyclopentene most probably adsorbs via a cycloaddition reaction with the Si surface dimers, while phenanthrenequinone seems to adsorb across two Si dimers. 1. Modelling of reflectance anisotropy Optical spectroscopies are extremely valuable for in situ, non-destructive and real-time surface monitoring under challenging conditions as may be encountered, e.g., during epitaxial

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mentioning

confidence: 76%

Section: Computationmentioning

confidence: 99%

Section: Organic Molecule Adsorption On Si Surfacesmentioning

confidence: 99%

mentioning

confidence: 99%

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Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions

Schmidt

Fuchs

Hermann

et al. 2004

J. Phys.: Condens. Matter

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“…A further complication with benzene is that it adsorbs to the clean Si(100)-2 Â 1 surface in two distinct binding configurations, which implies that a subset of the adsorbed molecules must first be converted into the preferred attachment orientation before they can be effectively desorbed. 30 In contrast, cyclopentene is a mono-unsaturated cyclic hydrocarbon that presents only one binding configuration to the Si(100) surface, [31][32][33] cyclopentene molecules are rendered inert by conversion into saturated hydrocarbons. 26,34 Although the resulting saturated organosilicon adsorbate is relatively resistant to current-induced bond breaking, 35 recent work has shown that cyclopentene molecules can be desorbed at cryogenic temperatures and sub-monolayer coverages, 14 suggesting their potential use for FCL under less restrictive conditions.…”

Section: Room Temperature Molecular Resolution Nanopatterning Of Cyclmentioning

confidence: 99%

Room temperature molecular resolution nanopatterning of cyclopentene monolayers on Si(100) via feedback controlled lithography

Karmel

Hersam

2013

Applied Physics Letters

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Molecularly precise nanopatterning is demonstrated for a saturated organic monolayer on the Si(100) surface using room temperature ultra-high vacuum scanning tunneling microscopy. In particular, feedback controlled lithography enables the clean desorption of individual molecules from a highly-ordered cyclopentene monolayer at moderate negative sample bias, resulting in the exposure of isolated silicon dimers on an otherwise organically passivated surface. The quality and uniformity of the cyclopentene passivation layer is also quantified with X-ray photoelectron spectroscopy following exposure to ambient conditions, revealing that complete formation of the native oxide on silicon is suppressed for time scales exceeding 100 days.

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QM/QM study of the coverage effects on the adsorption of amino‐cyclopentene at the Si(100) surface

et al. 2006

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In this work, we have tested 30 different adsorption situations in several coverage scenarios for the 1-amino-3-cyclopentene (ACP) molecule on the Si(100) surface. We have used a five-spot testing zone inserted in the high-level part of a quantum-mechanical/quantum-mechanical study performed in a big cluster. By defining several different scenarios, each one with a typical adsorption energy, we were able to understand in detail the process of surface functionalization. We are able to justify why the functionalization of this silicon surface achieves only a coverage of approximately 0.5 ML (half monolayer) and why the completely covered surface should be thermodynamically impossible to obtain.

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Cycloaddition reaction versus dimer cleavage at theSi(001):C5H8

Cited by 26 publications

References 44 publications

Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions

Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions

Room temperature molecular resolution nanopatterning of cyclopentene monolayers on Si(100) via feedback controlled lithography

QM/QM study of the coverage effects on the adsorption of amino‐cyclopentene at the Si(100) surface

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