Theoretical Study on the Structures and Stabilities of Cu<i><sub>n</sub></i>Zn<sub>3</sub>O<sub>3</sub> (<i>n</i> = 1–4) Clusters: Sequential Doping of Zn<sub>3</sub>O<sub>3</sub> Cluster with Cu Atoms

Theoretical Study on the Structures and Stabilities of Cu<i><sub>n</sub></i>Zn<sub>3</sub>O<sub>3</sub> (<i>n</i> = 1–4) Clusters: Sequential Doping of Zn<sub>3</sub>O<sub>3</sub> 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: Cu<i><sub>n</sub></i>Zn<sub>3</sub>O<sub>...

Full description

Bibliographic Details
Main Authors: Zhi-Wei Tao, Han-Yi Zou, Hong-Hui Li, Bin Wang, Wen-Jie Chen
Format: Article
Language:English
Published: MDPI AG 2024-02-01
Series:Inorganics
Subjects:
copper-doped zinc oxide clusters
density functional theory
structural evolution
reactivity
Online Access:https://www.mdpi.com/2304-6740/12/2/56

Internet

https://www.mdpi.com/2304-6740/12/2/56

Similar Items