caa a22 4500 445866225 CHVBK 20180317145458.0 cr unu---uuuuu 170323e20110701xx s 000 0 eng 10.1140/epjd/e2011-10603-9 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-10603-9 Derivatives of the thiolate-protected gold cluster Au25(SR)18 -1 [Elektronische Daten] [O. Lopez-Acevedo, H. Häkkinen] 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 8electron 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 . EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Lopez-Acevedo O. Department of Physics and Department of Chemistry, Nanoscience Center, University of Jyväskylä, 40014, Jyväskylä, Finland aut Häkkinen H. Department of Physics and Department of Chemistry, Nanoscience Center, University of Jyväskylä, 40014, Jyväskylä, Finland aut The European Physical Journal D Springer-Verlag 63/2(2011-07-01), 311-314 1434-6060 63:2<311 2011 63 10053 https://doi.org/10.1140/epjd/e2011-10603-9 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-10603-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Lopez-Acevedo O. Department of Physics and Department of Chemistry, Nanoscience Center, University of Jyväskylä, 40014, Jyväskylä, Finland aut NATIONALLICENCE 700 1- Häkkinen H. Department of Physics and Department of Chemistry, Nanoscience Center, University of Jyväskylä, 40014, Jyväskylä, Finland aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 63/2(2011-07-01), 311-314 1434-6060 63:2<311 2011 63 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer