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• W2013419878 abstract "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(-1) with 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(-1) exothermic relative to the isolated ethynylbenzene and gold substrate." @default.
• W2013419878 created "2016-06-24" @default.
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• W2013419878 date "2005-10-05" @default.
• W2013419878 modified "2023-10-18" @default.
• W2013419878 title "Theoretical Study of Ethynylbenzene Adsorption on Au(111) and Implications for a New Class of Self-Assembled Monolayer" @default.
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• W2013419878 doi "https://doi.org/10.1021/jp053238o" @default.
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