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Superatomic S2 Silver Clusters Stabilized by Thiolate - Phosphine Monolayer: Insight into Electronic and Optical Properties of Ag14(SC6H3F2)12(PPh3)8 and Ag16(SC6H3F2)14(DPPE)4.
MedLine Citation:
PMID:  24605796     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The electronic structure of two recently crystallographically solved, thiolate-phosphine protected silver clusters Ag14 and Ag16 are analyzed via density functional theory (DFT) and their optical excitations are analyzed from time-dependent DFT perturbation theory. Both clusters can be characterized as having the S2 free-electron configuration in the metal core, which is the first time when such configuration is confirmed for structurally known ligand-protected noble metal clusters. However, their different core shapes and ligand layer induce significantly different optical spectra. Performance of gradient-corrected DFT functionals is discussed and it is shown that the asymptotically correct Leeuwen-Baerends LB94 functional reproduces the optical spectrum of Ag14 in a good agreement with experiment. Choice of the functional becomes important for clusters where the optical transitions are dominated by the electron-rich ligand layer.
Authors:
Lars Gell; Lauri Lehtovaara; Hannu J Häkkinen
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-3-7
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2014 Mar 
Date Detail:
Created Date:  2014-3-10     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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