Structures and electronic properties of the TMn@W12O36 (TM = Cu, Ag and Au, n = 1–4) clusters

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Shengxue Wang, Zhi Li, Yuhang Ba, Siyu Li, Zhihan Mu, Feiyang Li
{"title":"Structures and electronic properties of the TMn@W12O36 (TM = Cu, Ag and Au, n = 1–4) clusters","authors":"Shengxue Wang, Zhi Li, Yuhang Ba, Siyu Li, Zhihan Mu, Feiyang Li","doi":"10.1007/s11224-024-02372-8","DOIUrl":null,"url":null,"abstract":"<p>To determine the effect of the embedded Cu, Ag, and Au on the electronic properties of tungsten oxides, the structures, stability, and electronic properties of the TM<sub>n</sub>@W<sub>12</sub>O<sub>36</sub> (TM = Cu, Ag and Au, n = 1–4) clusters have been investigated by using density functional theory. The results reveal that the embedded TM<sub>n</sub> clusters decrease the structural stability of the W<sub>12</sub>O<sub>36</sub> cages. The Ag@W<sub>12</sub>O<sub>36</sub> and Ag<sub>3</sub>@W<sub>12</sub>O<sub>36</sub> clusters exhibit higher structural stability than other TM@W<sub>12</sub>O<sub>36</sub> and TM<sub>3</sub>@W<sub>12</sub>O<sub>36</sub> (TM = Cu and Au) clusters. The Cu<sub>3</sub> clusters prefer to be embedded into the W<sub>12</sub>O<sub>36</sub> clusters. The embedded TM<sub>n</sub> clusters increase obviously the chemical reactivity of the W<sub>12</sub>O<sub>36</sub> cages. The chemical reactivity of the Ag<sub>2</sub>@W<sub>12</sub>O<sub>36</sub> and Ag<sub>4</sub>@W<sub>12</sub>O<sub>36</sub> clusters is similar to that of the Cu<sub>2</sub>@W<sub>12</sub>O<sub>36</sub> and Cu<sub>4</sub>@W<sub>12</sub>O<sub>36</sub> clusters. The Au@W<sub>12</sub>O<sub>36</sub>, Au<sub>2</sub>@W<sub>12</sub>O<sub>36</sub>, Ag<sub>3</sub>@W<sub>12</sub>O<sub>36</sub> and Au<sub>4</sub>@W<sub>12</sub>O<sub>36</sub> clusters display more chemical stability. The charge transfer amounts between the Ag and O atoms of the TM<sub>n</sub>@W<sub>12</sub>O<sub>36</sub> clusters are larger than those between the Cu (Au) and O atoms of them.</p>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s11224-024-02372-8","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

To determine the effect of the embedded Cu, Ag, and Au on the electronic properties of tungsten oxides, the structures, stability, and electronic properties of the TMn@W12O36 (TM = Cu, Ag and Au, n = 1–4) clusters have been investigated by using density functional theory. The results reveal that the embedded TMn clusters decrease the structural stability of the W12O36 cages. The Ag@W12O36 and Ag3@W12O36 clusters exhibit higher structural stability than other TM@W12O36 and TM3@W12O36 (TM = Cu and Au) clusters. The Cu3 clusters prefer to be embedded into the W12O36 clusters. The embedded TMn clusters increase obviously the chemical reactivity of the W12O36 cages. The chemical reactivity of the Ag2@W12O36 and Ag4@W12O36 clusters is similar to that of the Cu2@W12O36 and Cu4@W12O36 clusters. The Au@W12O36, Au2@W12O36, Ag3@W12O36 and Au4@W12O36 clusters display more chemical stability. The charge transfer amounts between the Ag and O atoms of the TMn@W12O36 clusters are larger than those between the Cu (Au) and O atoms of them.

Abstract Image

TMn@W12O36(TM = 铜、银和金,n = 1-4)团簇的结构和电子特性
为了确定嵌入的铜、银和金对钨氧化物电子特性的影响,我们利用密度泛函理论研究了 TMn@W12O36(TM = 铜、银和金,n = 1-4)簇的结构、稳定性和电子特性。结果表明,嵌入的 TMn 团簇降低了 W12O36 笼的结构稳定性。与其他 TM@W12O36 和 TM3@W12O36(TM = 铜和金)簇相比,Ag@W12O36 和 Ag3@W12O36 簇表现出更高的结构稳定性。Cu3 团簇更喜欢嵌入 W12O36 团簇中。嵌入的 TMn 团簇明显提高了 W12O36 笼的化学反应活性。Ag2@W12O36 和 Ag4@W12O36 团簇的化学反应活性与 Cu2@W12O36 和 Cu4@W12O36 团簇相似。Au@W12O36、Au2@W12O36、Ag3@W12O36 和 Au4@W12O36 团簇显示出更高的化学稳定性。TMn@W12O36 团簇的 Ag 原子与 O 原子间的电荷转移量大于其 Cu(Au)原子与 O 原子间的电荷转移量。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信