Ligand effects on the optical and chiroptical properties of the thiolated Au18cluster
The effect of chiral and achiral ligands protecting the inner Au9 core of the Au18(SR)14 cluster is studied based on density functional theory (DFT) and its corrected long-range interaction (DFT-D) approach. It was found that the electronic properties (energy levels) depend on the specific ligands,...
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| Formato: | Artículo |
| Lenguaje: | English |
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Royal Society of Chemistry
2016
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| Acceso en línea: | http://eprints.uanl.mx/11506/1/c6cp04298h.pdf |