Optical investigation of benzene adsorption on vicinal single-domain<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo></mml:mrow><mml:mtext>−</mml:mtext><mml:mrow><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>surfaces

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

doi:10.1103/physrevb.72.075354

Cited by 27 publications

(29 citation statements)

References 39 publications

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“…Near-edge x-ray-absorption fine structure found the benzene to be symmetric with respect to the dimer axis, ruling out the TB structure. 9 These findings were supported by optical spectroscopy data, 10 where it was found that benzene adsorbs on top of a single dimer rather than on the bridge site between two dimers. However, according to scanning tunneling microscopy ͑STM͒ studies, 11,12 the benzene molecule adsorbs initially in the BF structure but this is observed to be metastable with respect to a bridging configuration.…”

Section: -5supporting

confidence: 74%

Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

et al. 2008

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Two different adsorption configurations of benzene on the Si(001)-(2 x 1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the recently developed van der Waals density functional (vdW-DF), which accounts for the effect of van der Waals forces. In contrast to the Perdew-Burke-Ernzerhof (PBE), revPBE, and other generalized-gradient approximation functionals, the vdW-DF finds that, for most coverages, the adsorption energy of the butterfly structure is greater than that of the tight-bridge structure

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Section: -5supporting

confidence: 74%

Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

et al. 2008

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“…These findings were supported by reflectance anisotropy spectroscopy ͑RAS͒ and surface differential reflectivity spectroscopy ͑SDRS͒ data, 27 which found that benzene adsorbs on top of a single dimer rather than on the bridge site between two dimers.…”

Section: Stability-experimental Evidencesupporting

confidence: 72%

“…The butterfly structure was found to be unstable at a coverage of 1 ML, which is consistent with the experimental saturation coverage of around 0.5 ML. 25,27,28 To obtain a 1 ML coverage for the tight-bridge structure the Si dimers would have to be shared between the benzene molecules and, thus, for this case a coverage of 1 ML is unrealistic.…”

Section: Coverage Dependencementioning

confidence: 99%

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Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces

Johnston

Nieminen

2007

Phys. Rev. B

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The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si͑001͒-͑2 ϫ 1͒ surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H 2 CO 3 , and propane, C 3 H 8 , dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak.

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“…To determine the most stable adsorption structure, a wide range of experimental techniques have been applied to benzene on Si(100), [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] and most of them have concluded that BF is more preferable than TB. Scanning tunneling microscopy (STM) studies, on the other hand, show that BF is metastable and converts to a bridging configuration on a time scale of minutes at room temperature.…”

Section: Introductionmentioning

confidence: 99%

Self-consistent van der Waals density functional study of benzene adsorption on Si(100)

et al. 2016

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The adsorption of benzene on the Si(100) surface is studied theoretically using the self-consistent van der Waals density functional (vdW-DF) method. The adsorption energies of two competing adsorption structures, butterfly (BF) and tight-bridge (TB) structures, are calculated with several vdW-DFs at saturation coverage. Our results show that recently proposed vdW-DFs with high accuracy all prefer TB to BF, in accord with more accurate calculations based on exact exchange and correlation within the random phase approximation. Detailed analyses reveal the important roles played by the molecule-surface interaction and molecular deformation upon adsorption, and we suggest that their precise description is prerequisite for accurate prediction of the most stable adsorption structure of organic molecules on semiconductor surfaces.

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Optical investigation of benzene adsorption on vicinal single-domainSi(001)−(2×1)surfaces

Cited by 27 publications

References 39 publications

Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces

Self-consistent van der Waals density functional study of benzene adsorption on Si(100)

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