Theoretical Study on the Structures and Stabilities of CunZn3O3 (n = 1–4) Clusters: Sequential Doping of Zn3O3 Cluster with Cu Atoms
Zhi-Wei Tao,
Han-Yi Zou,
Hong-Hui Li
et al.
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 t… Show more
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