Insights into the structures and electronic properties of Cun+1 μ and CunS μ (n = 1–12; μ = 0, ±1) clusters

Abstarct The stability and reactivity of clusters are closely related to their valence electronic configuration. Doping is a most efficient method to modify the electronic configuration and properties of a cluster. Considering that Cu and S posses one and six valence electrons, respectively, the S d...

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Autores principales:	Cheng-Gang Li, Zi-Gang Shen, Yan-Fei Hu, Ya-Nan Tang, Wei-Guang Chen, Bao-Zeng Ren
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/8053ce17d08e406185d535fb82e9a62b
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spelling	oai:doaj.org-article:8053ce17d08e406185d535fb82e9a62b2021-12-02T11:52:33ZInsights into the structures and electronic properties of Cun+1 μ and CunS μ (n = 1–12; μ = 0, ±1) clusters10.1038/s41598-017-01444-62045-2322https://doaj.org/article/8053ce17d08e406185d535fb82e9a62b2017-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-01444-6https://doaj.org/toc/2045-2322Abstarct The stability and reactivity of clusters are closely related to their valence electronic configuration. Doping is a most efficient method to modify the electronic configuration and properties of a cluster. Considering that Cu and S posses one and six valence electrons, respectively, the S doped Cu clusters with even number of valence electrons are expected to be more stable than those with odd number of electrons. By using the swarm intelligence based CALYPSO method on crystal structural prediction, we have explored the structures of neutral and charged Cun+1 and CunS (n = 1–12) clusters. The electronic properties of the lowest energy structures have been investigated systemically by first-principles calculations with density functional theory. The results showed that the clusters with a valence count of 2, 8 and 12 appear to be magic numbers with enhanced stability. In addition, several geometry-related-properties have been discussed and compared with those results available in the literature.Cheng-Gang LiZi-Gang ShenYan-Fei HuYa-Nan TangWei-Guang ChenBao-Zeng RenNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Cheng-Gang Li Zi-Gang Shen Yan-Fei Hu Ya-Nan Tang Wei-Guang Chen Bao-Zeng Ren Insights into the structures and electronic properties of Cun+1 μ and CunS μ (n = 1–12; μ = 0, ±1) clusters
description	Abstarct The stability and reactivity of clusters are closely related to their valence electronic configuration. Doping is a most efficient method to modify the electronic configuration and properties of a cluster. Considering that Cu and S posses one and six valence electrons, respectively, the S doped Cu clusters with even number of valence electrons are expected to be more stable than those with odd number of electrons. By using the swarm intelligence based CALYPSO method on crystal structural prediction, we have explored the structures of neutral and charged Cun+1 and CunS (n = 1–12) clusters. The electronic properties of the lowest energy structures have been investigated systemically by first-principles calculations with density functional theory. The results showed that the clusters with a valence count of 2, 8 and 12 appear to be magic numbers with enhanced stability. In addition, several geometry-related-properties have been discussed and compared with those results available in the literature.
format	article
author	Cheng-Gang Li Zi-Gang Shen Yan-Fei Hu Ya-Nan Tang Wei-Guang Chen Bao-Zeng Ren
author_facet	Cheng-Gang Li Zi-Gang Shen Yan-Fei Hu Ya-Nan Tang Wei-Guang Chen Bao-Zeng Ren
author_sort	Cheng-Gang Li
title	Insights into the structures and electronic properties of Cun+1 μ and CunS μ (n = 1–12; μ = 0, ±1) clusters
title_short	Insights into the structures and electronic properties of Cun+1 μ and CunS μ (n = 1–12; μ = 0, ±1) clusters
title_full	Insights into the structures and electronic properties of Cun+1 μ and CunS μ (n = 1–12; μ = 0, ±1) clusters
title_fullStr	Insights into the structures and electronic properties of Cun+1 μ and CunS μ (n = 1–12; μ = 0, ±1) clusters
title_full_unstemmed	Insights into the structures and electronic properties of Cun+1 μ and CunS μ (n = 1–12; μ = 0, ±1) clusters
title_sort	insights into the structures and electronic properties of cun+1 μ and cuns μ (n = 1–12; μ = 0, ±1) clusters
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/8053ce17d08e406185d535fb82e9a62b
work_keys_str_mv	AT chenggangli insightsintothestructuresandelectronicpropertiesofcun1mandcunsmn112m01clusters AT zigangshen insightsintothestructuresandelectronicpropertiesofcun1mandcunsmn112m01clusters AT yanfeihu insightsintothestructuresandelectronicpropertiesofcun1mandcunsmn112m01clusters AT yanantang insightsintothestructuresandelectronicpropertiesofcun1mandcunsmn112m01clusters AT weiguangchen insightsintothestructuresandelectronicpropertiesofcun1mandcunsmn112m01clusters AT baozengren insightsintothestructuresandelectronicpropertiesofcun1mandcunsmn112m01clusters
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Insights into the structures and electronic properties of Cun+1 μ and CunS μ (n = 1–12; μ = 0, ±1) clusters

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