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

Publisher:
Amer Chemical Soc
Publication Type:
Journal Article
Citation:
Journal Of Physical Chemistry B, 2005, 109 (43), pp. 20387 - 20392
Issue Date:
2005-01
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Density functional calculations of the adsorption of ethynylbenzene on the Au(I 11) 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)
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