Organic probe molecule adsorption on extended Au(111) surface: a theoretical DFT study

Organic probe molecule adsorption on extended Au(111) surface: a theoretical DFT study The cluster approach has been applied to mimic the interactions of probe trans-1,2-bis-(4-pyridyl) ethylene on a gold surface with the aim of discriminating the clean Au(111) surface from that containing pre-adsorbed Au ad-atoms. Our DFT calculations at the combined B3LYP/(6-31G*+Lanl2dz) level indicate that, by changing the adsorption condition, one may clearly predict the status of the gold surface which may or may not contain some artificial pre-adsorbed and highly dispersed gold ad-atoms. This conclusion is based on estimations of characteristic IR and Raman peaks assigned precisely to the distinct active sites on the Au(111) surface. Research on Chemical Intermediates Springer Journals

Organic probe molecule adsorption on extended Au(111) surface: a theoretical DFT study

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Springer Netherlands
Copyright © 2017 by Springer Science+Business Media B.V.
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
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