Electronic structure of benzene adsorbed on single-domain Si(001)-(2×1): A combined experimental and theoretical study

Gokhale, Shubha; Trischberger, P.; Menzel, D.; Widdra, W.; Dröge, H.; Steinrück, Hans‐Peter; Birkenheuer, U.; Gutdeutsch, U.; Rösch, Notker

doi:10.1063/1.475945

Cited by 127 publications

(138 citation statements)

References 34 publications

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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%

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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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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“…The molecular states of P(C 6 H 5 ) 3 should for reasons of symmetry more or less equal those of C 6 H 6 which have been investigated to some extent [20]. Due to the reduced symmetry, however, P(C 6 H 5 ) 3 should exhibit some splitting of energy levels which are degenerate for C 6 H 6 .…”

Section: P Bonded CL Bondedmentioning

confidence: 99%

A study of charge quantization on ligand-stabilized Au₅₅cluster monolayers

Zhang¹,

Mautes²,

Hartmann³

2003

New J. Phys.

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“…Gokhale et al 25 used thermal desorption spectroscopy ͑TPD͒ and angle-resolved photoelectron spectroscopy ͑ARUPS͒ to investigate the electronic structure and symmetry of benzene on Si and observed a single dimer structure, supporting the butterfly configuration.…”

Section: Stability-experimental Evidencementioning

confidence: 99%

“…This result is consistent with the previous experiments as the STM measurements were carried out at a low coverage and the TPD, ARUPS, NEXAFS, RAS, and SDRS experiments were carried out at the saturation coverage of 0.5 ML. 25,27,28 …”

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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Electronic structure of benzene adsorbed on single-domain Si(001)-(2×1): A combined experimental and theoretical study

Cited by 127 publications

References 34 publications

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

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

A study of charge quantization on ligand-stabilized Au₅₅cluster monolayers

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

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Electronic structure of benzene adsorbed on single-domain Si(001)-(2×1): A combined experimental and theoretical study

Cited by 127 publications

References 34 publications

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

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

A study of charge quantization on ligand-stabilized Au55cluster monolayers

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

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Product

Resources

About

A study of charge quantization on ligand-stabilized Au₅₅cluster monolayers