A study of the nonlinear optical properties of stilbazolium derivative crystal

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dc.creatorRibeiro, Lucas Figueiredo
dc.creatorBaseia, Basilio
dc.creatorValverde, Clodoaldo
dc.date.accessioned2023-04-20T13:53:32Z
dc.date.available2023-04-20T13:53:32Z
dc.date.issued2020
dc.description.abstractIn this report we start from ab initio calculations to get the structural properties of an isolated molecule of an organic crystal. Since the knowledge of the effects of neighboring molecules their study became necessary for an appropriated description of nonlinear optical properties in the solid state and more efficient design of such materials requires theoretical models that describes in detail the structural and electronic properties of the crystalline environment. The derivative of an organic stilbazolium single crystal, (E)-1-ethyl-2-(4-nitrostyryl) pyridin-1-ium iodide (NSPI); the NSPI crystallizes in the centric triclinic system with the P1space group. Here the dipole moment, the linear polarizability, and second hyper polarizability of the asymmetric unit of the compound were investigated through a super molecule approach in combination with an iterative scheme. In this approach the electrostatic interactions of the atoms of molecules embedded are represented by point charges. In addition to these calculations, other interesting results are obtained when we compare the results for isolated molecule and the molecule under the influence of its crystalline environment (embedded molecule); under such an influence we find a very interesting result for the average 2nd hyperpolarizability: 290,000% higher in the isolated molecule when compared to the embedded one.pt_BR
dc.identifier.citationRIBEIRO, Lucas Figueiredo; BASEIA, Basilio; VALVERFE, Clodoaldo. A study of the nonlinear optical properties of stilbazolium derivative crystal. Journal of Atomic, Molecular, Condensate & Nano Physics, Delhi, v. 7, n. 2, p. 73-81, 2020. DOI: 10.26713/jamcnp.v7i2.1410. Disponível em: https://www.rgnpublications.com/journals/index.php/jamcnp/article/view/1410. Acesso em: 17 abr. 2023.pt_BR
dc.identifier.doihttps://doi.org/10.26713/jamcnp.v7i2.1410
dc.identifier.issne- 2349-2716
dc.identifier.issn2349-6088
dc.identifier.urihttp://repositorio.bc.ufg.br/handle/ri/22375
dc.language.isoengpt_BR
dc.publisher.countryOutrospt_BR
dc.publisher.departmentInstituto de Física - IF (RG)pt_BR
dc.rightsAcesso Abertopt_BR
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectMolecule embeddedpt_BR
dc.subjectSupermolecule approachpt_BR
dc.subject2nd hyperpolarizabilitypt_BR
dc.subjectLinear polarizabilitypt_BR
dc.subjectDipole momentpt_BR
dc.titleA study of the nonlinear optical properties of stilbazolium derivative crystalpt_BR
dc.typeArtigopt_BR

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