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dc.contributor.authorAl-Sunaidi, Abdullah A.
dc.contributor.authorGoumri-Said, Souraya
dc.date.accessioned2015-08-03T09:03:43Z
dc.date.available2015-08-03T09:03:43Z
dc.date.issued2011-04
dc.identifier.issn00092614
dc.identifier.doi10.1016/j.cplett.2011.03.041
dc.identifier.urihttp://hdl.handle.net/10754/561748
dc.description.abstractThe 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.
dc.description.sponsorshipThis 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.
dc.publisherElsevier BV
dc.titleInvestigating the adsorption of H2O on ZnO nanoclusters by first principle calculations
dc.typeArticle
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemical Physics Letters
dc.contributor.institutionDepartment of Physics, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
kaust.personGoumri-Said, Souraya


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