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Issue 37, 2013
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Theoretical modeling of optical properties of Ag8 and Ag14 silver clusters embedded in an LTA sodalite zeolite cavity

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Abstract

Optical properties of silver Agn nanoclusters are demonstrated to be dependent on their size, structure and charge state. It is found that when being contained in the sodalite cavity of LTA zeolite the tetradecanuclear hexacation silver cluster Ag146+ is stable. Its lower-lying states and optical spectrum are theoretically determined using the quantum chemical TD-DFT method. Its ground state possesses an outer-shell electron configuration of A1g2T2g6 mimicking the s2p6 valence of noble gas atoms. These frontier orbitals are constructed from 5s,5p(Ag)-AOs with contributions from framework oxygen atoms. Light absorption of Ag146+ embedded in the sodalite cage which is characterized by strong peaks centered at 331 and 476 nm (transitions 5s,p(Ag) → 5s,p(Ag)) leads to much longer wavelength emission. The sodalite cage, as a container, stabilizes the central Ag146+ cluster by electrostatic attraction. The absorption spectrum of the isovalent neutral Ag8 cluster embedded inside the same sodalite cavity is also simulated using TD-DFT and CASPT2 methods. This absorption spectrum which is similar to that of the Ag146+ cluster has two absorption bands in the near UV and visible regions.

Graphical abstract: Theoretical modeling of optical properties of Ag8 and Ag14 silver clusters embedded in an LTA sodalite zeolite cavity

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Article information


Submitted
07 Mar 2013
Accepted
10 Jul 2013
First published
10 Jul 2013

Phys. Chem. Chem. Phys., 2013,15, 15404-15415
Article type
Paper

Theoretical modeling of optical properties of Ag8 and Ag14 silver clusters embedded in an LTA sodalite zeolite cavity

N. T. Cuong, H. M. T. Nguyen and M. T. Nguyen, Phys. Chem. Chem. Phys., 2013, 15, 15404
DOI: 10.1039/C3CP51017D

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