Polarization and angle-resolved NEXAFS of benzene adsorbed on oriented single-domain Si(001)-2×1 surfaces

Witkowski, Nadine; Hennies, Franz; Pietzsch, Annette; Mattsson, Stefan; Föhlisch, Alexander; Würth, W.; Nagasono, Mitsuru; Piancastelli, Maria Novella

doi:10.1103/physrevb.68.115408

Cited by 37 publications

(49 citation statements)

References 15 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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“…6,8,12,[24][25][26] Despite the voluminous amount of work, the nature of exactly how benzene attaches to the silicon surface remains under debate. At issue are some of the key questions, including the number of benzene adstructures on Si(100)2×1 and the relative stabilities of these adstructures.…”

Section: Introductionmentioning

confidence: 99%

“…At issue are some of the key questions, including the number of benzene adstructures on Si(100)2×1 and the relative stabilities of these adstructures. 12,25 Furthermore, substituted derivatives of benzene that replace H atoms on the ring with chemically active functional groups (including amine 9 and the halogen atom [27][28][29][30][31][32][33][34] have attracted a lot of recent attention. Some of these studies examine the reaction mechanisms and the possibilities of generating an organo-silicon interface by manipulating the frontier orbitals and the energy gaps of the adstructures.…”

Section: Introductionmentioning

confidence: 99%

Surface Chemistry of Monochlorinated and Dichlorinated Benzenes on Si(100)2×1: Comparison Study of Chlorine Content and Isomeric Effects

2006

J. Phys. Chem. B

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Using X-ray photoelectron spectroscopy (XPS) and temperature-programmed desorption (TPD), the room temperature (RT) adsorption and thermal evolution of monochlorobenzene (MCB) and 1,3-dichlorobenzene (1,3-DCB) on Si(100)2×1 have been investigated and compared with that of 1,2-dichlorobenzene (1,2-DCB) reported previously. Like 1,2-DCB, the C 1s features observed at 284.6 (C 1 ) and 286.0 eV (C 2 ) for both MCB and 1,3-DCB could be attributed to the C-H and C-Cl bonds, respectively. The C 1 /C 2 intensity ratios for MCB (5.0) and 1,3-DCB (2.0) are found to follow the stoichiometric ratios of the C-H to C-Cl bonds for MCB and 1,3-DCB, respectively, indicating that both MCB and 1,3-DCB adsorb on Si(100)2×1 molecularly with negligible C-Cl dissociation at RT, in marked contrast to the partial C-Cl dissociation found for 1,2-DCB. Unlike 1,2-DCB with two discernible Cl 2s features at 270.3 and 271.2 eV, a single Cl 2s feature at 271.2 eV is observed for MCB and 1,3-DCB, in accord with the single local chemical environment for Cl. The TPD results show that MCB undergoes molecular desorption exclusively, similar to that found for benzene. Both molecular desorption and recombinative HCl desorption are found for 1,3-DCB, similar to that for 1,2-DCB. Despite the different Cl contents and relative Cl locations on the benzene ring, both MCB and 1,3-DCB exhibit RT adsorption behavior remarkably similar to that of benzene. To explain the C-Cl dissociation observed for 1,2-DCB, we propose a possible transition state involving the Cl atoms located at more physically compatible positions with the surface Si dimers in order to facilitate the conversion of 1,2-DCB (preferentially over 1,3-DCB) to dissociated products at RT. However, the thermal evolution of 1,3-DCB is closer to that of 1,2-DCB than that of MCB and benzene. The breakage of C-Cl bonds is found to occur at a relatively low temperature of 425 K, which suggests a relatively low activation barrier for the dechlorination of 1,3-DCB adspecies. Calculated energetics for 1,4-DCB on Si(100)2×1 shows that double dechlorination is not as favorable a process as those for 1,2-DCB and 1,3-DCB.

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“…Witkowski et al 26 used near-edge x-ray-absoprtion fine structure ͑NEXAFS͒ to look at the structure of the adsorbed benzene and found the benzene to be symmetric with respect to the dimer axis, ruling out the tight-bridge structure. 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 Evidencementioning

confidence: 99%

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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Polarization and angle-resolved NEXAFS of benzene adsorbed on oriented single-domain Si(001)-2×1 surfaces

Cited by 37 publications

References 15 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

Surface Chemistry of Monochlorinated and Dichlorinated Benzenes on Si(100)2×1: Comparison Study of Chlorine Content and Isomeric Effects

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

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