On the structure of the Au18(SR)14 cluster
First principles calculations are used for a systematic search of the lowest-energy (most-stable) structure of the recently synthesized Au18(SR)14 cluster. A comparison of the calculated optical absorption and electronic circular dichroism spectra, which are highly sensitive to the cluster structure...
| Autores principales: | , |
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| Formato: | Artículo |
| Lenguaje: | inglés |
| Publicado: |
Royal Society of Chemistry
2012
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| Materias: | |
| Acceso en línea: | http://eprints.uanl.mx/11509/1/C2CP24016E.pdf |
| _version_ | 1824413369206046720 |
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| author | Tlahuice Flores, Alfredo Garzón, Ignacio L. |
| author_facet | Tlahuice Flores, Alfredo Garzón, Ignacio L. |
| author_sort | Tlahuice Flores, Alfredo |
| collection | Repositorio Institucional |
| description | First principles calculations are used for a systematic search of the lowest-energy (most-stable) structure of the recently synthesized Au18(SR)14 cluster. A comparison of the calculated optical absorption and electronic circular dichroism spectra, which are highly sensitive to the cluster structure and chirality, with the experimental spectra of the glutathione-protected gold cluster, Au18(SG)14, is used to discriminate between low-energy isomers of the Au18(SR)14 (R = CH3) cluster. From the good agreement between calculated and measured spectra, it is predicted that the structure of the Au18(SR)14 cluster consists of a prolate Au8 core covered with two dimer (SR–Au–SR–Au–SR) and two trimer (SR–Au–SR–Au–SR–Au–SR) motifs. These results provide additional evidence on the existence of longer trimer motifs as protecting units of small thiolated gold clusters. |
| format | Article |
| id | eprints-11509 |
| institution | UANL |
| language | English |
| publishDate | 2012 |
| publisher | Royal Society of Chemistry |
| record_format | eprints |
| spelling | eprints-115092017-01-13T20:40:34Z http://eprints.uanl.mx/11509/ On the structure of the Au18(SR)14 cluster Tlahuice Flores, Alfredo Garzón, Ignacio L. QC Física First principles calculations are used for a systematic search of the lowest-energy (most-stable) structure of the recently synthesized Au18(SR)14 cluster. A comparison of the calculated optical absorption and electronic circular dichroism spectra, which are highly sensitive to the cluster structure and chirality, with the experimental spectra of the glutathione-protected gold cluster, Au18(SG)14, is used to discriminate between low-energy isomers of the Au18(SR)14 (R = CH3) cluster. From the good agreement between calculated and measured spectra, it is predicted that the structure of the Au18(SR)14 cluster consists of a prolate Au8 core covered with two dimer (SR–Au–SR–Au–SR) and two trimer (SR–Au–SR–Au–SR–Au–SR) motifs. These results provide additional evidence on the existence of longer trimer motifs as protecting units of small thiolated gold clusters. Royal Society of Chemistry 2012 Article PeerReviewed text en cc_by_nc_nd http://eprints.uanl.mx/11509/1/C2CP24016E.pdf http://eprints.uanl.mx/11509/1.haspreviewThumbnailVersion/C2CP24016E.pdf Tlahuice Flores, Alfredo y Garzón, Ignacio L. (2012) On the structure of the Au18(SR)14 cluster. PCCP. Physical chemistry chemical physics, 14 (11). pp. 3737-3740. ISSN 1463-9076 http://doi.org/10.1039/C2CP24016E doi:10.1039/C2CP24016E |
| spellingShingle | QC Física Tlahuice Flores, Alfredo Garzón, Ignacio L. On the structure of the Au18(SR)14 cluster |
| thumbnail | https://rediab.uanl.mx/themes/sandal5/images/online.png |
| title | On the structure of the Au18(SR)14 cluster |
| title_full | On the structure of the Au18(SR)14 cluster |
| title_fullStr | On the structure of the Au18(SR)14 cluster |
| title_full_unstemmed | On the structure of the Au18(SR)14 cluster |
| title_short | On the structure of the Au18(SR)14 cluster |
| title_sort | on the structure of the au18 sr 14 cluster |
| topic | QC Física |
| url | http://eprints.uanl.mx/11509/1/C2CP24016E.pdf |
| work_keys_str_mv | AT tlahuicefloresalfredo onthestructureoftheau18sr14cluster AT garzonignaciol onthestructureoftheau18sr14cluster |