A study of the nonlinear optical properties of stilbazolium derivative crystal
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2020
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In 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.
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Molecule embedded, Supermolecule approach, 2nd hyperpolarizability, Linear polarizability, Dipole moment
Citação
RIBEIRO, 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.