Time-dependent density functional study of UV-visible absorption spectra of small noble metal clusters (Cun, Agn, Aun, n = 2–9, 20)
2014
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.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
61
References
34
Citations
NaN
KQI