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Conrard Giresse Tetsassi Feugmo and Dr. Vincent Liégeois Analyzing the Vibrational Signatures of Thiophenol Adsorbed on Small Gold Clusters by DFT Calculations ChemPhysChem 14

Article first published online: 16 APR 2013 | DOI: 10.1002/cphc.201201077

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Vibrational fingerprint: Using density functional theory, the IR and Raman signatures of thiophenol adsorbed on gold clusters are calculated by mimicking the different types of adsorption sites. The evolution of the vibrational normal modes of isolated TP and TP adsorbed on different clusters is examined, and the IR and Raman signatures are analyzed by using group coupling matrices and atomic contribution patterns.

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