Nonlinear optical response of Lin ClK (n=1-6) superalkali clusters

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dc.authorid, sukru/0000-0002-3831-5011
dc.contributor.authorSenturk, Suekrue
dc.contributor.authorEkincioglu, Yavuz
dc.contributor.authorDogan, Umit
dc.date.accessioned2024-10-04T18:52:31Z
dc.date.available2024-10-04T18:52:31Z
dc.date.issued2024
dc.departmentBayburt Üniversitesien_US
dc.description.abstractThe geometrical structures, stabilities, electronic properties and nonlinear optical response of the halogen doped bimetallic Li-n ClK (n = 1-6) clusters were studied within the density functional theory. Based on the dissociation energy, second order energy difference and GH-L (HOMO-LUMO gap), the Lin ClK (n = 2, 4, 6) clusters are more stable. According to their ionization energies, the clusters can be classified as a superalkali. From the NBO analysis, the clusters are excess electron systems. The obtained first static hyperpolarizability (beta(o)) values are in the range of 1.56 x 10(4) - 4.33 x 10(4) au while the second static hyperpolarizability vary within 2.47 x 10(6) au to 13.9 x 10(6) au for the Li-n ClK (n = 1-6) superalkalis that are slightly higher than the nonlinear optical response of halogen doped monometallic clusters. More importantly, the Li5ClK is transparent in the deep UV region (lambda < 300 nm) among the superalkalis indicating that the Li5ClK superalkali can be a candidate structure as new member of NLO materials.en_US
dc.identifier.doi10.1515/zna-2023-0177
dc.identifier.endpage115en_US
dc.identifier.issn0932-0784
dc.identifier.issn1865-7109
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-85175807799en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage101en_US
dc.identifier.urihttps://doi.org/10.1515/zna-2023-0177
dc.identifier.urihttp://hdl.handle.net/20.500.12403/3524
dc.identifier.volume79en_US
dc.identifier.wosWOS:001094025200001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWalter De Gruyter Gmbhen_US
dc.relation.ispartofZeitschrift Fur Naturforschung Section A-A Journal of Physical Sciencesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectsuperalkalien_US
dc.subjectstabilityen_US
dc.subjectelectronic structureen_US
dc.subjectnonlinear optical responseen_US
dc.titleNonlinear optical response of Lin ClK (n=1-6) superalkali clustersen_US
dc.typeArticleen_US

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