Quantum-chemical modeling of interaction between gold nanoclusters and thiols

Quantum-chemical modeling of interaction between gold nanoclusters and thiols

Ab initio calculations are used to model small Au n nanoclusters and Au m SH clusters. The results for the Au 6 , Au 8 , and Au 20 clusters demonstrate that the substitution of a SH group for a Au atom gives a stable cluster of the same geometry if the Au atom has an acute bond angle and a negative...

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Veröffentlicht in:Inorganic materials 2010-09, Vol.46 (9), p.924-930
Hauptverfasser: Yarzhemsky, V. G., Norov, Yu. V., Murashov, S. V., Battocchio, C., Fratoddi, I., Venditti, I., Polzonetti, G.
Format: Artikel
Sprache:eng
Schlagworte:
Chemical bonds
Chemistry
Chemistry and Materials Science
Clusters
Gold
Industrial Chemistry/Chemical Engineering
Inorganic Chemistry
Materials Science
Nanocomposites
Nanomaterials
Nanostructure
Quantum chemistry
Thiols
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Beschreibung
Zusammenfassung:Ab initio calculations are used to model small Au n nanoclusters and Au m SH clusters. The results for the Au 6 , Au 8 , and Au 20 clusters demonstrate that the substitution of a SH group for a Au atom gives a stable cluster of the same geometry if the Au atom has an acute bond angle and a negative effective charge. The example of the Au 10 cluster suggests that SH substitution for Au has a stabilizing effect. The modeling results are discussed with application to self-organizing thiol monolayers on gold clusters.
ISSN:0020-1685
1608-3172
DOI:10.1134/S0020168510090025