Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 24, Pages 12495-12502Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01277a
Keywords
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Funding
- National Institute on Minority Health and Health Disparities from the National Institutes of Health [G12MD007591]
- Texas Advanced Computing Center (TACC) at The University of Texas at Austin
- HPC resources from GENCI-IDRIS [2013-096829]
- European Union through the COST Action [MP0903]
- [NSF-DMR-1103730]
- [NSF-PREM DMR-0934218]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1103730] Funding Source: National Science Foundation
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Quantum-sized silver and gold clusters show very different spectral characteristics. While silver exhibits a strong localized surface-plasmon resonance (LSPR) band down to very small sizes, the resonance is broadened beyond recognition in Au clusters below about 2 nm. In the present work, we study icosahedral hollow-shell structures, or cages, of about 1.8 nm diameter in comparison with compact clusters and show that the qualitative difference between Ag and Au remains but is reduced, as a significant increase of absorption is found for the Au cage structures. The silver shell Ag-92 exhibits a resonance that is red-shifted compared to the compact Ag-147, coinciding with the general result found in much larger shells that are amenable to the classical description by Mie theory. However, the electronic structure in particular of the d band is strongly changed. The spectrum of the empty Ag shell is remarkably similar to the spectrum of the respective Au55Ag92 core-shell structure. Inspection of the time-dependent electronic density does not explain this similarity. However, it shows that the overall classical picture of a collective charge oscillation remains valid, although clearly with modifications. We further show a remarkable insensitivity of the absorption spectra of both Ag and Au clusters to even rather extreme values of compression or dilatation.
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