The European Physical Journal D

, Volume 63, Issue 2, pp 311–314 | Cite as

Derivatives of the thiolate-protected gold cluster Au25(SR)18 -1

  • O. Lopez-AcevedoEmail author
  • H. Häkkinen
Topical issue: ISSPIC 15 - Protected clusters, nanocrystals,and self assembly Regular Article


Loss of small fragments (like AuL, Au2L3, Au4L4) have been found systematically in several MALDI and FAB experiments on thiolate-protected gold clusters of different sizes. When using the cluster Au25L18 -1 as parent cluster, the fragmented cluster Au21L14 -1 has been reported to be obtained in high proportion (L = SCH2CH2Ph). Here we analyse a few possible fragmentation patterns of the well-known parent cluster Au25L18 -1 (L = SCH3). Using DFT calculations we study the different atomic configurations obtained after a AuL fragment is lost from Au25L18 -1. We found energetically favourable configurations that can be written as Au13 [Au2L3]6-z [AuL2] z -1, where the modification can be described as a replacement of the long protecting unit by a short one (Au2L3  →  AuL2). A full replacement (z = 6) gives rise to a protected Au19L12 -1 cluster. This mechanism does not modify the super-atomic electronic structure of the gold core, i.e., all these fragments remain an 8 electron super-atom clusters exactly like the parent Au25L18 -1. We suggest that the Au19L12 -1 cluster could be realized by using a bulky thiolate, such as the tert-butyl thiolate SC(CH3)3 .


Gold Atom Fragmentation Energy Gold Core Free Sulphur Parent Cluster 
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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  1. 1.Department of Physics and Department of ChemistryNanoscience Center, University of JyväskyläJyväskyläFinland

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