The interaction of a single H2O molecule on selected ZnO nanoclusters is investigated by carrying out calculations based on the density-functional theory at the hybrid-GGA (B97-2) level. These clusters have ring, drum, tube and bubble shapes and their physical properties like the binding energy and the band gap energy depend strongly on the shape and size of the cluster. Depending on the stability of the cluster, H2O show both chemisorption and dissociation on the surfaces of the clusters. We analyzed the effect of H2O adsorption on the properties of clusters of size n = 12 via the density of state, HOMO-LUMO orbitals and the changes in the IR frequencies. © 2011 Elsevier B.V. All rights reserved.
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work is supported by King Abdulaziz City of Science and Technology (KACST) through Project No. APR-27-110. Part of the calculations was carried out using the HPC facilities at ITC/KFUPM. We thank Prof. C. R. A. Catlow, Dr. A. Sokol and Dr. S. Woodley for fruitful discussions.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry