The binding of benzene on Si(111)-(7×7): a theoretical modelling approach

Wang, Z.H.; Cao, Yi; Xu, Guo Qin

doi:10.1016/s0009-2614(01)00179-8

Cited by 49 publications

(24 citation statements)

References 20 publications

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“…The di-r attachment of benzene [31,32], as also of chlorobenzene [25], has been positively identified in experiments by photoemission spectroscopy (PES), high-resolution electron energy loss spectroscopy (HREELS) and thermal desorption spectroscopy (TDS). This has been substantiated in a theoretical study [16,30,33]. Unreacted dibromobenzene molecules were also observed on the surface.…”

Section: Resultssupporting

confidence: 58%

An STM study of the localized atomic reaction of 1,2- and 1,4-dibromobenzene at Si(111)-7×7

2004

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Section: Resultssupporting

confidence: 58%

An STM study of the localized atomic reaction of 1,2- and 1,4-dibromobenzene at Si(111)-7×7

2004

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“…They mean that the C and Si atoms share electrons, and thus form two covalent bonds. Therefore we can conclude that the benzene molecule is chemisorbed on the silicene surface, in agreement with the C-Si distances of 2.02Å, close to those obtained for the covalent adsorption of benzene on Si(100) (1.98Å) 31,32 or Si(111) (1.99Å-2.02Å) 66 . Now the formation of covalent bonds may imply a drastic charge reorganization in the system.…”

Section: Electronic Structuresupporting

confidence: 89%

“…Therefore we can conclude that the benzene molecule is chemisorbed on the silicene surface, in agreement with the C-Si distances of 2.02 Å, close to those obtained for the covalent adsorption of benzene on Si(100) (1.98 Å) 31,32 or Si(111) (1.99 Å-2.02 Å). 66 Now the formation of covalent bonds may imply a drastic charge reorganization in the system. Thus, we calculated Bader charge variations for the different atomic elements.…”

Section: Electronic Structurementioning

confidence: 99%

Molecular functionalization of silicene/Ag(111) by covalent bonds: a DFT study

Stephan

Hanf

Sonnet

2015

Phys. Chem. Chem. Phys.

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Among the 2D crystals, silicene, which forms sp(2)-sp(3) bonds, is expected to present a higher reactivity than graphene, characterized by sp(2) bonds only. However, silicene functionalization, in particular with organic molecules, remains an open question. By means of density functional theory, we study the adsorption of benzene, a model organic molecule, on (3 × 3) silicene on the (4 × 4) Ag(111) surface. Our calculations show that the dispersion interactions must be taken into account in order to describe this system properly. The adsorption energy is calculated by means of the semi-empirical dispersion-corrected density functional theory (DFT-D2) and the optB86b-vdW density functional. The charge density and electron localization function maps indicate that the molecule is chemisorbed on the silicene surface by means of two Si-C covalent bonds. In agreement with charge density difference calculations, two C-C double bonds are formed in the benzene molecule, which adopts a butterfly configuration. The silicene lattice is slightly deformed upon benzene adsorption, but the Si-Si distance remains the same as in bare silicene/Ag(111). Bader analysis shows a charge transfer from top Si atoms to both molecules and Ag substrates. Finally, we show that the covalent functionalization of silicene is possible.

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“…More recently, aromatic hydrocarbons, although smaller than coronene, have been studied on this surface. Benzene is known to adsorb preferentially on the FH [17,18] forming di−σ bonds to an adatom−rest atom pair [19,20,21]. The sticking probability at the center adatoms is twice that at the corner adatoms, since the latter have one adjacent rest atom while the former have two.…”

Section: Resultsmentioning

confidence: 99%

Selective adsorption of coronene on Si(111)-(7×7)

2010

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The adsorption of coronene (C 24 H 12 ) on the Si(111)-(7×7) surface is studied using Scanning Tunneling Microscopy (STM). Upon room temperature submonolayer deposition, we find that the coronene molecules preferentially adsorb on the unfaulted half of the 7×7 unit cell. Molecules adsorbed on different sites can be induced to move to the preferential sites by the action of the tip in repeated image scans. Imaging of the molecules is strongly bias dependent, and also critically depends on the adsorption site. We analyze the results in terms of differential bonding strength for the different adsorption sites and we identify those substrate atoms which participate in the bonding with the molecule.

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The binding of benzene on Si(111)-(7×7): a theoretical modelling approach

Cited by 49 publications

References 20 publications

An STM study of the localized atomic reaction of 1,2- and 1,4-dibromobenzene at Si(111)-7×7

An STM study of the localized atomic reaction of 1,2- and 1,4-dibromobenzene at Si(111)-7×7

Molecular functionalization of silicene/Ag(111) by covalent bonds: a DFT study

Selective adsorption of coronene on Si(111)-(7×7)

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