ligand effects on the structure and vibrational properties of the thiolated au18 cluster

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ID: 247600
2016
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Abstract
Most of the studies devoted to thiolated gold clusters suppose that their core and Au-S framework do not suffer from distortion independently of the protecting ligands (-SR) and it is assumed as correct to simplify the ligand as SCH3. In this work is delivered a systematic study of the structure and vibrational properties (IR and Raman) of the Au18(SR)14 cluster. The pursued goal is to understand the dependency of the displayed vibrational properties of the thiolated Au18 cluster with the ligands type. A set of six ligands was considered during calculations of the vibrational properties based on density functional theory (DFT) and in its dispersion-corrected approach (DFT-D).
Reference Key
tlahuice-flores2016progressligand Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Alfredo Tlahuice-Flores
Journal acta paediatrica scandinavica
Year 2016
DOI
10.1016/j.pnsc.2016.09.008
URL
http://www.sciencedirect.com/science/article/pii/S100200711630106X
Keywords
structure vibration mechanics of materials

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