Publication:
Structures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach

dc.contributor.authorOrek C., Keser S., Kaygili O., Zuchowski P., Bulut N.
dc.contributor.authorOrek, C, Keser, S, Kaygili, O, Zuchowski, P, Bulut, N
dc.date.accessioned2023-09-12T14:31:09Z
dc.date.available2023-09-12T14:31:09Z
dc.date.issued2023-07-05
dc.date.issued2023.01.01
dc.description.abstractCONTEXT: In this study, theoretical and experimental analysis of the electrical, optical, and structural properties of a wurtzite-like zinc oxide (ZnO) nanostructure has been done. To investigate how quantum confinement affects the optical characteristics, two distinct ZnO clusters in nanowire structures have been investigated. The [(ZnO)55(H2O)4] system's HOMO-LUMO band gap (BG) was calculated to be 2.99 eV, which is quite close to the experimental measurement. It was found that the BG decreases with the increase in the number of atoms in the cluster in connection with the quantum confinement in nanoclusters. In addition, the lowest excitation energy in TD-DFT calculations of the identical system is in fairly good agreement with the experimental value with a difference of 0.1 eV. We conclude that the CAM-B3LYP functional has highly successful in reproducing the experimental data reported in the present study and previously reported experimental data. METHODS: The geometrical optimization of two different sizes of ZnO clusters ([(ZnO)25(H2O)4] and [ZnO)55(H2O)4]) was performed using the CAM-B3LYP functional with no symmetry constraints applied in the gas phase. LANL2DZ basis sets were used for the Zinc (Zn) atom and 6-31G* basis sets for the O and H atoms. To determine their optical and electronic properties, excited state calculations of the pre-optimized structures were performed using the Time-Dependent DFT (TD-DFT) method. Multiwfn, Gaussum 3.0, and GaussView 5.0 programs were used to visualize the results.
dc.identifier.doi10.1007/s00894-023-05641-1
dc.identifier.eissn0948-5023
dc.identifier.issn1610-2940
dc.identifier.scopus2-s2.0-85163942624
dc.identifier.urihttps://hdl.handle.net/20.500.12597/17498
dc.identifier.volume29
dc.identifier.wosWOS:001024302300002
dc.relation.ispartofJournal of molecular modeling
dc.relation.ispartofJOURNAL OF MOLECULAR MODELING
dc.rightsfalse
dc.subjectDensity of states | Energy band gap | Quantum confinement | TD-DFT | Zinc oxide
dc.titleStructures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach
dc.titleStructures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach
dc.typeArticle
dspace.entity.typePublication
oaire.citation.issue8
oaire.citation.volume29
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relation.isScopusOfPublication.latestForDiscovery8e888dd2-1577-4a79-9354-7e7e033aca6e
relation.isWosOfPublicationaefd4c92-0508-40e0-9dde-5aec8e680d76
relation.isWosOfPublication.latestForDiscoveryaefd4c92-0508-40e0-9dde-5aec8e680d76

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