Zhi-Wei Tao, Han-Yi Zou, Hong-Hui Li, Bin Wang, Wen-Jie Chen
{"title":"CunZn3O3(n = 1-4)团簇结构和稳定性的理论研究:在 Zn3O3 簇中依次掺入铜原子","authors":"Zhi-Wei Tao, Han-Yi Zou, Hong-Hui Li, Bin Wang, Wen-Jie Chen","doi":"10.3390/inorganics12020056","DOIUrl":null,"url":null,"abstract":"Density functional theory (DFT) and coupled cluster theory (CCSD(T)) calculations are performed to investigate the geometric and electronic structures and chemical bonding of a series of Cu-doped zinc oxide clusters: CunZn3O3 (n = 1–4). The structural evolution of CunZn3O3 (n = 1–4) clusters may reveal the aggregation behavior of Cu atoms on the Zn3O3 cluster. The planar seven-membered ring of the CuZn3O3 cluster plays an important role in the structural evolution; that is, the Cu atom, Cu dimer (Cu2) and Cu trimer (Cu3) anchor on the CuZn3O3 cluster. Additionally, it is found that CunZn3O3 clusters become more stable as the Cu content (n) increases. Bader charge analysis points out that with the doping of Cu atoms, the reducibility of Cu aggregation (Cun−1) on the CuZn3O3 cluster increases. Combined with the d-band centers and the surface electrostatic potential (ESP), the reactivity and the possible reaction sites of CunZn3O3 (n = 1–4) clusters are also illustrated.","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical Study on the Structures and Stabilities of CunZn3O3 (n = 1–4) Clusters: Sequential Doping of Zn3O3 Cluster with Cu Atoms\",\"authors\":\"Zhi-Wei Tao, Han-Yi Zou, Hong-Hui Li, Bin Wang, Wen-Jie Chen\",\"doi\":\"10.3390/inorganics12020056\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Density functional theory (DFT) and coupled cluster theory (CCSD(T)) calculations are performed to investigate the geometric and electronic structures and chemical bonding of a series of Cu-doped zinc oxide clusters: CunZn3O3 (n = 1–4). The structural evolution of CunZn3O3 (n = 1–4) clusters may reveal the aggregation behavior of Cu atoms on the Zn3O3 cluster. The planar seven-membered ring of the CuZn3O3 cluster plays an important role in the structural evolution; that is, the Cu atom, Cu dimer (Cu2) and Cu trimer (Cu3) anchor on the CuZn3O3 cluster. Additionally, it is found that CunZn3O3 clusters become more stable as the Cu content (n) increases. Bader charge analysis points out that with the doping of Cu atoms, the reducibility of Cu aggregation (Cun−1) on the CuZn3O3 cluster increases. Combined with the d-band centers and the surface electrostatic potential (ESP), the reactivity and the possible reaction sites of CunZn3O3 (n = 1–4) clusters are also illustrated.\",\"PeriodicalId\":507601,\"journal\":{\"name\":\"Inorganics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-02-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Inorganics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3390/inorganics12020056\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/inorganics12020056","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
通过密度泛函理论(DFT)和耦合团簇理论(CCSD(T))计算,研究了一系列掺铜氧化锌团簇的几何结构、电子结构和化学键:CunZn3O3(n = 1-4)。CunZn3O3 (n = 1-4) 团簇的结构演变可能揭示了 Zn3O3 团簇上铜原子的聚集行为。CuZn3O3 团簇的平面七元环在结构演变中起着重要作用,即 Cu 原子、Cu 二聚体(Cu2)和 Cu 三聚体(Cu3)锚定在 CuZn3O3 团簇上。此外,研究还发现,随着铜含量(n)的增加,CunZn3O3 团簇变得更加稳定。巴德尔电荷分析指出,随着铜原子的掺入,CuZn3O3 团簇上铜聚集(Cun-1)的还原性增加。结合 d 带中心和表面静电势 (ESP),还说明了 CunZn3O3(n = 1-4)团簇的反应性和可能的反应位点。
Theoretical Study on the Structures and Stabilities of CunZn3O3 (n = 1–4) Clusters: Sequential Doping of Zn3O3 Cluster with Cu Atoms
Density functional theory (DFT) and coupled cluster theory (CCSD(T)) calculations are performed to investigate the geometric and electronic structures and chemical bonding of a series of Cu-doped zinc oxide clusters: CunZn3O3 (n = 1–4). The structural evolution of CunZn3O3 (n = 1–4) clusters may reveal the aggregation behavior of Cu atoms on the Zn3O3 cluster. The planar seven-membered ring of the CuZn3O3 cluster plays an important role in the structural evolution; that is, the Cu atom, Cu dimer (Cu2) and Cu trimer (Cu3) anchor on the CuZn3O3 cluster. Additionally, it is found that CunZn3O3 clusters become more stable as the Cu content (n) increases. Bader charge analysis points out that with the doping of Cu atoms, the reducibility of Cu aggregation (Cun−1) on the CuZn3O3 cluster increases. Combined with the d-band centers and the surface electrostatic potential (ESP), the reactivity and the possible reaction sites of CunZn3O3 (n = 1–4) clusters are also illustrated.