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- W2329347629 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 H2S 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." @default.
- W2329347629 created "2016-06-24" @default.
- W2329347629 creator A5052667485 @default.
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- W2329347629 date "2011-11-30" @default.
- W2329347629 modified "2023-10-16" @default.
- W2329347629 title "Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface" @default.
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- W2329347629 doi "https://doi.org/10.1021/jp2083538" @default.
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