TY - JOUR
T1 - Investigating the adsorption of H2O on ZnO nanoclusters by first principle calculations
AU - Al-Sunaidi, Abdullah A.
AU - Goumri-Said, Souraya
N1 - KAUST 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.
PY - 2011/4
Y1 - 2011/4
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/561748
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261411003101
UR - http://www.scopus.com/inward/record.url?scp=79955485205&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.03.041
DO - 10.1016/j.cplett.2011.03.041
M3 - Article
SN - 0009-2614
VL - 507
SP - 111
EP - 116
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -