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

Abdullah A. Al-Sunaidi; Souraya Goumri-Said

doi:10.1016/j.cplett.2011.03.041

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

Abdullah A. Al-Sunaidi, Souraya Goumri-Said

Physical Sciences and Engineering

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29 Scopus citations

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.

Original language	English (US)
Pages (from-to)	111-116
Number of pages	6
Journal	Chemical Physics Letters
Volume	507
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2011.03.041
State	Published - Apr 2011

Bibliographical note

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.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2011.03.041

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title = "Investigating the adsorption of H2O on ZnO nanoclusters by first principle calculations",

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. {\textcopyright} 2011 Elsevier B.V. All rights reserved.",

author = "Al-Sunaidi, {Abdullah A.} and Souraya Goumri-Said",

note = "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.",

year = "2011",

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doi = "10.1016/j.cplett.2011.03.041",

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journal = "Chemical Physics Letters",

issn = "0009-2614",

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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

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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 -

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

Abstract

Bibliographical note

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