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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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Bibliographic Details
Main Author:	Tlahuice Flores, Alfredo
Format:	Article
Language:	English
Published:	Royal Society of Chemistry 2016
Subjects:	QC Física
Online Access:	http://eprints.uanl.mx/11506/1/c6cp04298h.pdf

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