Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster
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 a...
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| Format: | Article |
| Language: | English |
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Elsevier
2016
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| Online Access: | http://eprints.uanl.mx/11503/1/1-s2.0-S100200711630106X-main.pdf |
| _version_ | 1824413368081973248 |
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| author | Tlahuice Flores, Alfredo |
| author_facet | Tlahuice Flores, Alfredo |
| author_sort | Tlahuice Flores, Alfredo |
| collection | Repositorio Institucional |
| description | 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) |
| format | Article |
| id | eprints-11503 |
| institution | UANL |
| language | English |
| publishDate | 2016 |
| publisher | Elsevier |
| record_format | eprints |
| spelling | eprints-115032017-01-13T20:40:34Z http://eprints.uanl.mx/11503/ Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster Tlahuice Flores, Alfredo QC Física 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) Elsevier 2016 Article PeerReviewed text en cc_by_nc_nd http://eprints.uanl.mx/11503/1/1-s2.0-S100200711630106X-main.pdf http://eprints.uanl.mx/11503/1.haspreviewThumbnailVersion/1-s2.0-S100200711630106X-main.pdf 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 http://doi.org/10.1016/j.pnsc.2016.09.008 doi:10.1016/j.pnsc.2016.09.008 |
| spellingShingle | QC Física Tlahuice Flores, Alfredo Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster |
| thumbnail | https://rediab.uanl.mx/themes/sandal5/images/online.png |
| title | Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster |
| title_full | Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster |
| title_fullStr | Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster |
| title_full_unstemmed | Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster |
| title_short | Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster |
| title_sort | ligand effects on the structure and vibrational properties of the thiolated au18 cluster |
| topic | QC Física |
| url | http://eprints.uanl.mx/11503/1/1-s2.0-S100200711630106X-main.pdf |
| work_keys_str_mv | AT tlahuicefloresalfredo ligandeffectsonthestructureandvibrationalpropertiesofthethiolatedau18cluster |