Dissociation of ZnO ring from Zn3O3 cluster by CASSCF

Tayade, Nishant T.; Mane, Sagar M.; Shende, A. T.; Tirpude, M. P.; Shin, Jae Cheol

doi:10.1016/j.chemphys.2020.111077

Cited by 1 publication

(2 citation statements)

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“…It has been reported that the supported Cu2 and Cu3 clusters are the multi-atom cluster catalysts in specific reactions, and appropriate supports could improve their stability and dispersibility [43,44]. Zinc oxides are among the most common promoters and supports for Cu-based catalysts, the Zn3O3 six-membered ring is common in the larger (ZnO)n (n > 8) clusters and the wurtzite ZnO [17,[19][20][21][22]. Studying the structural evolution of the CunZn3O3 (n = 1-4) clusters via the sequential doping of the Zn3O3 cluster with Cu atoms may help us gain insight into the aggregation behavior of Cu atoms on the Zn3O3 cluster.…”

Section: Structural Evolution In Cunzn3o3 (N = 1-4) Clusters and Thei...mentioning

confidence: 99%

“…In these stoichiometric (ZnO) n (n = 1-13) clusters, (ZnO) 3 , (ZnO) 9 and (ZnO) 12 were found to possess relatively higher stability [18]. Notably, the discrete Zn 3 O 3 cluster is the planar six-membered ring structure, and the wrinkled Zn 3 O 3 six-membered ring can be found in the larger (ZnO) n (n > 8) clusters and the common exposed surfaces of hexagonal wurtzite ZnO crystals [17,[19][20][21][22].…”

Section: Introductionmentioning

confidence: 97%

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Theoretical Study on the Structures and Stabilities of CunZn3O3 (n = 1–4) Clusters: Sequential Doping of Zn3O3 Cluster with Cu Atoms

Tao,

Zou,

et al. 2024

Inorganics

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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.

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