Thiolated Au18cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties
Recently, the X-ray determined structure of the thiolated Au18 cluster has been reported. In this communication, we addressed a study of structures and chiroptical properties of thiolated Au18 cluster doped with up to ten Ag atoms, which have been calculated by Time Dependent Density Functional Theo...
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Formato: | Artículo |
Lenguaje: | inglés |
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Royal Society of Chemistry
2016
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Acceso en línea: | http://eprints.uanl.mx/11508/1/c5cp05171a.pdf |
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author | Molina, Bertha Tlahuice Flores, Alfredo |
author_facet | Molina, Bertha Tlahuice Flores, Alfredo |
author_sort | Molina, Bertha |
collection | Repositorio Institucional |
description | Recently, the X-ray determined structure of the thiolated Au18 cluster has been reported. In this communication, we addressed a study of structures and chiroptical properties of thiolated Au18 cluster doped with up to ten Ag atoms, which have been calculated by Time Dependent Density Functional Theory (TD-DFT). The number of Ag atoms was steadily varied and more stable isomers showed
optical and Circular Dichroism (CD) spectra distinct from that found for the parent Au18 cluster. Doping with more than four Ag atoms results in enhancement of the oscillator strength of the HOMO–LUMO peak and it is expected that this feature can be exploited for photoluminescence applications. |
format | Article |
id | eprints-11508 |
institution | UANL |
language | English |
publishDate | 2016 |
publisher | Royal Society of Chemistry |
record_format | eprints |
spelling | eprints-115082017-01-13T20:40:38Z http://eprints.uanl.mx/11508/ Thiolated Au18cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties Molina, Bertha Tlahuice Flores, Alfredo QC Física Recently, the X-ray determined structure of the thiolated Au18 cluster has been reported. In this communication, we addressed a study of structures and chiroptical properties of thiolated Au18 cluster doped with up to ten Ag atoms, which have been calculated by Time Dependent Density Functional Theory (TD-DFT). The number of Ag atoms was steadily varied and more stable isomers showed optical and Circular Dichroism (CD) spectra distinct from that found for the parent Au18 cluster. Doping with more than four Ag atoms results in enhancement of the oscillator strength of the HOMO–LUMO peak and it is expected that this feature can be exploited for photoluminescence applications. Royal Society of Chemistry 2016 Article PeerReviewed text en cc_by_nc_nd http://eprints.uanl.mx/11508/1/c5cp05171a.pdf http://eprints.uanl.mx/11508/1.haspreviewThumbnailVersion/c5cp05171a.pdf Molina, Bertha y Tlahuice Flores, Alfredo (2016) Thiolated Au18cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties. PCCP. Physical chemistry chemical physics, 18 (3). pp. 1397-1403. ISSN 1463-9076 http://doi.org/10.1039/c5cp05171a doi:10.1039/c5cp05171a |
spellingShingle | QC Física Molina, Bertha Tlahuice Flores, Alfredo Thiolated Au18cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties |
thumbnail | https://rediab.uanl.mx/themes/sandal5/images/online.png |
title | Thiolated Au18cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties |
title_full | Thiolated Au18cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties |
title_fullStr | Thiolated Au18cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties |
title_full_unstemmed | Thiolated Au18cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties |
title_short | Thiolated Au18cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties |
title_sort | thiolated au18cluster preferred ag sites for doping structures and optical and chiroptical properties |
topic | QC Física |
url | http://eprints.uanl.mx/11508/1/c5cp05171a.pdf |
work_keys_str_mv | AT molinabertha thiolatedau18clusterpreferredagsitesfordopingstructuresandopticalandchiropticalproperties AT tlahuicefloresalfredo thiolatedau18clusterpreferredagsitesfordopingstructuresandopticalandchiropticalproperties |