{"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.
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.
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