X-ray Crystal Structure and Theoretical Analysis of Au25-xAgx(SCH2CH2Ph)18(-) Alloy

The atomic arrangement of Au and Ag atoms in Au25-xAgx(SR)18 was determined by X-ray crystallography. Ag atoms were selectively incorporated in the 12 vertices of the icosahedral core. The central atom and the metal atoms in the six [-SR-Au-SR-Au-SR-] units were exclusively gold, with 100% Au occupa...

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Published inThe journal of physical chemistry letters Vol. 5; no. 3; p. 461
Main Authors Kumara, Chanaka, Aikens, Christine M, Dass, Amala
Format Journal Article
LanguageEnglish
Published United States 06.02.2014
Subjects
Au25
alloy nanomolecules
gold−silver alloy
monolayer protected clusters
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Summary:The atomic arrangement of Au and Ag atoms in Au25-xAgx(SR)18 was determined by X-ray crystallography. Ag atoms were selectively incorporated in the 12 vertices of the icosahedral core. The central atom and the metal atoms in the six [-SR-Au-SR-Au-SR-] units were exclusively gold, with 100% Au occupancy. The composition of the crystals determined by X-ray crystallography was Au18.3Ag6.7(SCH2CH2Ph)18. This composition is in reasonable agreement with the composition Au18.8Ag6.2(SCH2CH2Ph)18 measured by electrospray mass spectrometry. The structure can be described in terms of shells as Au1@Au5.3Ag6.7@6×[-SR-Au-SR-Au-SR-]. Density functional theory calculations show that the electronic structure and optical absorption spectra are sensitive to the silver atom arrangement within the nanocluster.
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ISSN:1948-7185
1948-7185
DOI:10.1021/jz402441d