Nonlinear optical properties of KnCl (n=2-7) superalkali clusters

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dc.contributor.authorSenturk, Sukru
dc.contributor.authorFardad, Fraidoon
dc.contributor.authorEkincioglu, Yavuz
dc.date.accessioned2024-10-04T18:52:31Z
dc.date.available2024-10-04T18:52:31Z
dc.date.issued2024
dc.departmentBayburt Üniversitesien_US
dc.description.abstractThe lowest energy structures along with the low lying isomer, stabilities, electronic properties, optical properties and nonlinear optical responses of KnCl (n = 2-7) clusters were studied within the density functional theory. The second order energy difference, dissociation energy and GH-L (HOMO-LUMO gap) point out that KnCl (n = 3, 5, 7) clusters are more stable. The calculated adiabatic ionization energies (AIE) for the KnCl (n = 2-6) clusters are in agreement with the measured ionization energies. The optical properties, namely optical electronegativity and refractive index, depends on the GH-L energy values. The K atom capped planar rhombus geometry of the K4Cl causes the noticeable vibrational frequency shift compared to the rest of IR spectra of the clusters. The first static hyperpolarizability (beta(o)) values are in the range of 2.33 x 10(-2.87)(3) x 10(4) au and the second static hyperpolarizability varies between 5.74 x 10(6) au and 38.9 x 10(6) au for the cluster. The nonlinear optical response is due to the superalkali nature of KnCl (n = 2-7) clusters. From computed beta(vec) values, the hyperpolarizability has projection on the dipole moment vector for the superalkalis except the K2Cl and K5Cl. The absorption spectra point out that KnCl (n = 6-7) clusters can be suitable as a NLO material since they have transparency in the deep UV region (lambda< 300 nm).en_US
dc.identifier.doi10.1088/1402-4896/ad4d23
dc.identifier.issn0031-8949
dc.identifier.issn1402-4896
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-85194824999en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1088/1402-4896/ad4d23
dc.identifier.urihttp://hdl.handle.net/20.500.12403/3523
dc.identifier.volume99en_US
dc.identifier.wosWOS:001235794400001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherIop Publishing Ltden_US
dc.relation.ispartofPhysica Scriptaen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectgeometrical structureen_US
dc.subjectstabilityen_US
dc.subjectelectronic propertiesen_US
dc.subjectnonlinear optical responseen_US
dc.titleNonlinear optical properties of KnCl (n=2-7) superalkali clustersen_US
dc.typeArticleen_US

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