研究目的
Investigating the effects of rare-gas matrices (Ne, Ar, Kr, Xe) on the optical response of silver nanoclusters (Agn, n = 8, 20, 35, 58, 92) using Time-Dependent Density Functional Theory (TDDFT).
研究成果
The optical response of silver clusters embedded in rare-gas matrices was accurately calculated using TDDFT. The methodology, which includes explicit rare-gas atoms and a polarizable continuum medium, reproduces experimental spectra with high accuracy. The study shows that dielectric effects dominate for clusters with n = 20–92, resulting in a redshift, while confinement effects balance dielectric effects for very small clusters (n = 8), canceling the redshift.
研究不足
The study is limited to silver clusters embedded in rare-gas matrices. The exact geometrical structure of larger clusters may not be the most stable, and the methodology may not be applicable to clusters with more than a few hundred atoms due to computational costs.
1：Experimental Design and Method Selection:
TDDFT calculations were performed with the metal cluster surrounded by explicit rare-gas atoms and embedded in a polarizable continuum medium. The ωB97xD functional was used for structure optimization, and the ωB97x functional was used for TDDFT absorption spectra calculations.
2：Sample Selection and Data Sources:
Silver clusters Agn with n = 8, 20, 35, 58, 92 were studied. Geometrical structures were taken from previous studies.
3：List of Experimental Equipment and Materials:
Gaussian09 suite of programs, Gabedit graphical interface, relativistic effective core potential (RECP) for silver, 6-311++G basis set for Ne and Ar, RECP with added diffuse functions for Kr and Xe.
4：Experimental Procedures and Operational Workflow:
Structures of AgnRG100 were optimized in a dielectric medium. TDDFT absorption spectra were calculated within the solvent reaction field.
5：Data Analysis Methods:
Spectra were plotted with a Lorentzian broadening (fwhm = 0.08 eV).
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