Theoretical study of ethynylbenzene adsorption on Au(111) and implications for a new class of self-assembled monolayer

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Journal Article
Journal of Physical Chemistry B, 2005, 109 (43), pp. 20387 - 20392
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Density functional calculations of the adsorption of ethynylbenzene on the Au(111) surface show that, after cleavage of the C-H bond, the terminal carbon makes a strong covalent bond to the surface. The bond energy is shown to be about 70 kcal·mol-1with the fcc hollow site being most stable and the molecule oriented perpendicular to the surface. Adsorption without elimination of hydrogen is also possible via a hydrogen 1,2 shift to form a vinylidene surface-bound species, or opening of the C-C triple bond and adsorption through the two carbon atoms in a flat conformation. The reaction energy for formation of the surface-bound vinylidene is estimated to be 5 kcal·mol-1exothermic relative to the isolated ethynylbenzene and gold substrate. © 2005 American Chemical Society.
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