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

Abdullah A. Al-Sunaidi, Souraya Goumri-Said

Research output: Contribution to journalArticlepeer-review

25 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 languageEnglish (US)
Pages (from-to)111-116
Number of pages6
JournalChemical Physics Letters
Volume507
Issue number1-3
DOIs
StatePublished - Apr 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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