Journal
CHEMICAL PHYSICS LETTERS
Volume 455, Issue 1-3, Pages 64-71Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2008.01.090
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The interaction of Au11 clustered phenol or thiophenol was carried out by density functional theory (DFT), the results showing that the O-H or S-H bonds were activated on the Au-catalytic surface by their strong absorption. For phenol, OH bonded with Au11 while for thiophenol both benzene and sulfur interacted with Au11, suggesting that the S-H bond cleavage on thiophenol is easier than O-H on phenol; this is supported by their binding energies and the molecular orbital studies, which indicate that the phenol adsorption on the Au-surface is an orbital controlled reaction while for thiophenol both charge density transfer and orbital are involved. In addition, the spectra of the density of state ( DOS) confirm that there is a mixing of the p orbitals (O or S) of phenol or thiophenol with the d orbitals of Au to form an adsorption bond. (C) 2008 Elsevier B.V. All rights reserved.
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