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Issue 25, 2014
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Time-dependent density functional study of UV-visible absorption spectra of small noble metal clusters (Cun, Agn, Aun, n = 2–9, 20)

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Abstract

The absorption UV-visible spectra of noble metal clusters Cun, Agn, Aun, n = 2–9 and 20 are investigated in the framework of the time-dependent density functional theory using the long-range corrected density functionals LC-M06L and CAM-B3LYP and high-quality Gaussian basis sets. Some calculations including the spin–orbit coupling are also presented. The contribution of the d electrons to the optical response was found to be lower than it was when a purely local exchange functional was used. Calculated spectra are compared with experimental ones for clusters embedded in a rare-gas matrix.

Graphical abstract: Time-dependent density functional study of UV-visible absorption spectra of small noble metal clusters (Cun, Agn, Aun, n = 2–9, 20)

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Article information


Submitted
03 Dec 2013
Accepted
20 Jan 2014
First published
22 Jan 2014

RSC Adv., 2014,4, 13001-13011
Article type
Paper

Time-dependent density functional study of UV-visible absorption spectra of small noble metal clusters (Cun, Agn, Aun, n = 2–9, 20)

B. Anak, M. Bencharif and F. Rabilloud, RSC Adv., 2014, 4, 13001
DOI: 10.1039/C3RA47244B

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