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• W2321435416 startingPage "8351" @default.
• W2321435416 abstract "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 such a 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." @default.
• W2321435416 created "2016-06-24" @default.
• W2321435416 creator A5003879486 @default.
• W2321435416 creator A5005673960 @default.
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• W2321435416 date "2014-03-19" @default.
• W2321435416 modified "2023-09-23" @default.
• W2321435416 title "Superatomic S² Silver Clusters Stabilized by a Thiolate–Phosphine Monolayer: Insight into Electronic and Optical Properties of Ag₁₄(SC₆H₃F₂)₁₂(PPh₃)₈ and Ag₁₆(SC₆H₃F₂)₁₄(DPPE)₄" @default.
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• W2321435416 doi "https://doi.org/10.1021/jp501185q" @default.
• W2321435416 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24605796" @default.
• W2321435416 hasPublicationYear "2014" @default.
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