Control of optical response of a supported cluster on different dielectric substrates

We develop a computational method for optical response of a supported cluster on a dielectric substrate. The substrate is approximated by a dielectric continuum with a frequency-dependent dielectric function. The computational approach is based on our recently developed first-principles simulation m...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-06, Vol.142 (21), p.214702-214702
Main Authors: Iida, Kenji, Noda, Masashi, Nobusada, Katsuyuki
Format: Article
Language:English
Subjects:
ABSORPTION SPECTRA
Adsorbates
ATOMIC CLUSTERS
Clusters
Computation
Computer simulation
COMPUTERIZED SIMULATION
CONTROL
DIELECTRIC MATERIALS
Dielectric properties
ELECTRONS
Energy dissipation
ENERGY LOSSES
First principles
FREQUENCY DEPENDENCE
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
INTERFACES
OPTICAL PROPERTIES
Physics
Real time
SILVER
SUBSTRATES
VARIATIONS
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Summary:We develop a computational method for optical response of a supported cluster on a dielectric substrate. The substrate is approximated by a dielectric continuum with a frequency-dependent dielectric function. The computational approach is based on our recently developed first-principles simulation method for photoinduced electron dynamics in real-time and real-space. The approach allows us to treat optical response of an adsorbate explicitly taking account of interactions at an interface between an adsorbate and a substrate. We calculate optical absorption spectra of supported Agn (n = 2, 54) clusters, changing the dielectric function of a substrate. By analyzing electron dynamics in real-time and real-space, we clarify the mechanisms for variations in absorption spectra, such as peak shifts and intensity changes, relating to various experimental results for optical absorption of supported clusters. Attractive and repulsive interactions between an adsorbate and a substrate result in red and blue shifts, respectively, and the intensity decreases by energy dissipation into a substrate. We demonstrate that optical properties can be controlled by varying the dielectric function of a substrate.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4921840