Investigating the adsorption of H2O on ZnO nanoclusters by first principle calculations

Handle URI:
http://hdl.handle.net/10754/561748
Title:
Investigating the adsorption of H2O on ZnO nanoclusters by first principle calculations
Authors:
Al-Sunaidi, Abdullah A.; Goumri-Said, Souraya
Abstract:
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Publisher:
Elsevier
Journal:
Chemical Physics Letters
Issue Date:
Apr-2011
DOI:
10.1016/j.cplett.2011.03.041
Type:
Article
ISSN:
00092614
Sponsors:
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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorAl-Sunaidi, Abdullah A.en
dc.contributor.authorGoumri-Said, Sourayaen
dc.date.accessioned2015-08-03T09:03:43Zen
dc.date.available2015-08-03T09:03:43Zen
dc.date.issued2011-04en
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2011.03.041en
dc.identifier.urihttp://hdl.handle.net/10754/561748en
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.en
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.en
dc.publisherElsevieren
dc.titleInvestigating the adsorption of H2O on ZnO nanoclusters by first principle calculationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalChemical Physics Lettersen
dc.contributor.institutionDepartment of Physics, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabiaen
kaust.authorGoumri-Said, Sourayaen
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