期刊
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
卷 26, 期 5, 页码 510-515出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.pnsc.2016.09.008
关键词
Gold cluster; Ligand effects; Structure; Vibration; Au-18(SR)(14); Density functional theory
资金
- grant PRODEP [DSA/103.5/15/6797]
- Laboratorio Nacional de Supercomputo del Sureste de Mexico
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 Au-18(SR)(14) cluster. The pursued goal is to understand the dependency of the displayed vibrational properties of the thiolated Au-18 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).
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