On the orientation of benzene adsorbed on Cu{110}

Lomas, Julian R.; Baddeley, Christopher J.; Tikhov, Mintcho S.; Lambert, Richard M.

doi:10.1016/s0009-2614(96)01227-4

Cited by 27 publications

(16 citation statements)

References 26 publications

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“…A tilt geometry of 10°-20°was proposed, 43 reducing the overall symmetry to C s . Similarly, benzene on Cu(110) is also believed to be tilted 44 to an even greater degree than the 10°-20°inferred for benzene on Pd(110).…”

Section: Discussionmentioning

confidence: 98%

Preferential Bonding Orientations of Ferrocene on Surfaces

Waldfried¹,

Welipitiya²,

Hutchings³

et al. 1997

J. Phys. Chem. B

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We have measured the molecular orientation and bonding of adsorbed ferrocene on Ag(100) and Cu(100) using angle-resolved photoemission spectroscopy (ARPES). The results for molecular adsorption on Ag(100) are complemented by high-resolution electron energy loss spectroscopy (HREELS) measurments and ab initio calculations for the ferrocene vibrational modes. The measurements indicate that ferrocene adsorbs on Ag(100) with the molecular axis perpendicular to the surface. In contrast, as indicated using ARPES and scanning tunneling microscopy, ferrocene adsorbed on the Cu(100) surface is oriented with the molecular axis parallel with the surface. Model calculations allow us to assign all of the observed vibrational modes for the weakly bound molecular ferrocene on Ag(100)-both dipole and impact scattering modes have been observed.

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Section: Discussionmentioning

confidence: 98%

Preferential Bonding Orientations of Ferrocene on Surfaces

Waldfried¹,

Welipitiya²,

Hutchings³

et al. 1997

J. Phys. Chem. B

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“…The hollow adsorption site and the planar configuration of the molecule ͑with the canting of the H atoms͒ is generally found in experimental studies of benzene adsorption on metal surfaces. [9][10][11][12][13][14] This geometric configuration is characteristic of bonding via the -* complex of molecular orbitals.…”

Section: Discussionmentioning

confidence: 99%

“…Theoretical studies of benzene on copper ͑110͒ and ͑111͒ surfaces [6][7][8] have been complementing experimental studies of these two surfaces. [9][10][11][12][13][14] Less work has been done on the ͑100͒ surface. 7 On the ͑111͒ and ͑100͒ surfaces it is generally concluded that benzene adsorbs with the aromatic ring parallel to the surface.…”

Section: Introductionmentioning

confidence: 99%

Chemisorption of benzene and STM dehydrogenation products on Cu(100)

et al. 2003

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Modification of individual chemisorbed benzene molecules on Cu͑100͒ has recently been performed in atomic manipulation experiments ͓J. Phys. Chem. A. 104, 2463 ͑2000͒; Surf. Sci 451, 219 ͑2000͔͒. Benzene dissociates under controlled voltage pulses in a scanning tunneling microscope ͑STM͒ junction. The reaction is characterized as a dehydrogenation process and the fragments are identified as benzyne, C 6 H 4 . Here we present a density functional theory investigation of the chemisorption of benzene on the Cu͑100͒ surface, the nature of the bonding and its effect on the STM images. The fragments phenyl and benzyne formed after one-fold and two-fold dehydrogenation of chemisorbed benzene are studied in the same manner. The stability of the fragments is explored via their chemisorption energy, their electronic structure on the surface and their affinity for hydrogen. Benzyne fragments seem to be the most stable, in agreement with the conclusion of the aforementioned STM experiments.

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“…Clarifying this point is important for molecular electronics, especially in single molecular junctions, where the molecular adsorption geometry plays a critical role. 3 Lomas et al stated 4 that the molecular plane is substantially tilted with respect to the metal surface at both 2.4 3 10 14 mol/ cm 2 and 6.5 3 10 14 mol/cm 2 coverages. This conclusion was drawn from angularly resolved photoemission spectra.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of benzene, fluorobenzene and meta‐di‐fluorobenzene on Cu(110): A computational study

et al. 2008

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We modelled the adsorption of benzene, fluorobenzene and meta-di-fluorobenzene on Cu(110) by Density Functional Theory. We found that the adsorption configuration depends on the coverage. At high coverage, benzene assumes a tilted position, while at low coverage a horizontal slightly distorted geometry is favoured. Functionalizing the benzene ring with one or two fluorine atoms weakens the bonding to the surface. A rotation is induced, which decreases the distance of the fluorine atom from the surface. STM simulations reveal that details about both, benzene adsorption geometry and fluorine position, can be only detected at short tip-surface distances.

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On the orientation of benzene adsorbed on Cu{110}

Cited by 27 publications

References 26 publications

Preferential Bonding Orientations of Ferrocene on Surfaces

Preferential Bonding Orientations of Ferrocene on Surfaces

Chemisorption of benzene and STM dehydrogenation products on Cu(100)

Adsorption of benzene, fluorobenzene and meta‐di‐fluorobenzene on Cu(110): A computational study

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