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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Autores principales: Molina, Bertha, Tlahuice Flores, Alfredo
Formato: Artículo
Lenguaje:inglés
Publicado: Royal Society of Chemistry 2016
Materias:
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.
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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
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