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

dc.contributor.authorOrek C.
dc.contributor.authorKeser S.
dc.contributor.authorKaygili O.
dc.contributor.authorZuchowski P.
dc.contributor.authorBulut N.
dc.date.accessioned2023-07-15T22:09:38Z
dc.date.available2023-07-15T22:09:38Z
dc.date.issued2023-07-05
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.pubmed37405592
dc.identifier.scopus2-s2.0-85163942624
dc.identifier.urihttps://hdl.handle.net/20.500.12597/16148
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.typeArticle
dspace.entity.typeScopus
oaire.citation.issue8
oaire.citation.volume29
person.affiliation.nameFirat Üniversitesi Tip Fakültesi
person.affiliation.nameFirat Üniversitesi
person.affiliation.nameFirat Üniversitesi Tip Fakültesi
person.affiliation.nameUniwersytet Mikołaja Kopernika w Toruniu
person.affiliation.nameFirat Üniversitesi Tip Fakültesi
person.identifier.scopus-author-id54896424900
person.identifier.scopus-author-id17342551700
person.identifier.scopus-author-id35254011400
person.identifier.scopus-author-id9338375100
person.identifier.scopus-author-id36904058000
relation.isPublicationOfScopus332e0e66-2385-416e-86a9-88e0605890eb
relation.isPublicationOfScopus.latestForDiscovery332e0e66-2385-416e-86a9-88e0605890eb

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