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 ind...

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Veröffentlicht in:	Research on chemical intermediates 2017-09, Vol.43 (9), p.5283-5292
Hauptverfasser:	Zhanpeisov, N. U., Fukumura, H.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Catalysis Chemistry Chemistry and Materials Science Ethylene Gold Inorganic Chemistry Physical Chemistry Surface chemistry
Online-Zugang:	Volltext
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