A new class of self-assembled monolayers on gold using an alkynyl group as a linker

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Conference Proceeding
Proceedings of the 2006 International Conference on Nanoscience and Nanotechnology, ICONN, 2006, pp. 645 - 648
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The geometry and energetics for adsorption of ethynylbenzene on Au(111) have been studied using Density Functional Theory. The alkynyl group, following removal of the terminal H atom, adsorbs covalently to the surface in the fcc hollow site with a bond energy of about 70 kcal.mol-1. Intermediate adsorption states are also possible via a hydrogen 1,2 shift to form a surface-bound vinylidene, or through the opening of the C-C triple bond without removing the hydrogen atom. © 2006 IEEE.
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