Investigation of the Interaction between Indium Oxide Cluster and a Water Molecule via Density Functional Theory
DOI:
https://doi.org/10.22401/ANJS.28.3.13Keywords:
Indium oxide nanocluster, Water molecule, Density functional theory, Density of state (DOS)Abstract
Density Functional Theory (DFT), with a hybrid function B3LYP, has continued to be considered an adequate computational methodology for evaluating the interaction between indium oxide (In10O15) pyramid nanoclusters and water. This computation evaluated the light atoms (O and H) with the 6-311G ** basis set, while the heavier indium atoms were treated with the Stuttgart/Dresden (SDD) basis set. HOMO, LUMO molecular orbital electronic structure, and energy gap, as well as geometrical structure, were computed in Gaussian 09W and GaussView 05, respectively. It was found that the energy gap of In10O15 increases in the presence of water, which means water uptake would reduce the electrical conductivity of the indium oxide nanocluster. While the Gibbs free energy was found to be a positive value, ∆G ≈ 2.9 eV, which means the reaction is endergonic. This transformation is associated with an energetically favorable electron transition, which may involve photocatalytic activity.
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