Density functional theory is used to study the redispersion of clusters of one to six Au atoms by 1,3,5-tris(phenylthio)benzene (TPB) on the Au(111) surface. The adopted computational scheme PBE+dispersion is first assessed by comparison with available experimental (cohesive properties of gold) and CCSD(T) results (gas-phase complexes of H 2S and 1,3,5-tristhiobenzene with gold atoms). Comparison is also made with B3LYP+dispersion. The stability of complexes between TPB and gold adatoms on the Au(111) surface is investigated showing that TPB is able to bind up to six isolated gold adatoms, to extract an adatom from a gold island, and to break apart small gold clusters on the surface. © 2011 American Chemical Society.
Tosoni, S., Boese, A., Sauer, J. (2011). Interaction between gold atoms and thio-aryl ligands on the Au(111) surface. JOURNAL OF PHYSICAL CHEMISTRY. C, 115(50), 24871-24879 [10.1021/jp2083538].
Interaction between gold atoms and thio-aryl ligands on the Au(111) surface
TOSONI, SERGIO PAOLOPrimo
;
2011
Abstract
Density functional theory is used to study the redispersion of clusters of one to six Au atoms by 1,3,5-tris(phenylthio)benzene (TPB) on the Au(111) surface. The adopted computational scheme PBE+dispersion is first assessed by comparison with available experimental (cohesive properties of gold) and CCSD(T) results (gas-phase complexes of H 2S and 1,3,5-tristhiobenzene with gold atoms). Comparison is also made with B3LYP+dispersion. The stability of complexes between TPB and gold adatoms on the Au(111) surface is investigated showing that TPB is able to bind up to six isolated gold adatoms, to extract an adatom from a gold island, and to break apart small gold clusters on the surface. © 2011 American Chemical Society.
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