Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster

Tlahuice Flores, Alfredo (2016) Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster. Progress in Natural Science: Materials International, 26 (5). pp. 510-515. ISSN 1002-0071

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URL o página oficial: http://doi.org/10.1016/j.pnsc.2016.09.008

Resumen

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 dispersioncorrected approach (DFT-D)

Tipo de elemento:

Article

Palabras claves no controlados:

Gold cluster; Ligand effects; Structure; Vibration; Au18(SR)14; Density functional theory

Materias:

Q Ciencia > QC Física

Divisiones:

Ciencias Físico Matemáticas

Usuario depositante:

Dr Alfredo Tlahuice-Flores

Creadores: