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Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane: A time dependent density functional theory
Begam Elavarasi S, Deepa Mariam, , , Guin M.
Published in Elsevier BV
Volume: 715
Pages: 310 - 316
Time dependent density functional theory is used to systematically examine the band gap variation of Li-substituted adamantanes upon fluorination. It is realized that the absorption wavelength of Li-Adamantane can be fine tuned within UV–Visible region by changing the degree of fluorination. The static and dynamic hyperpolarizabilities of fluorinated Li-Adamantane derivatives were computed using coupled perturbed Kohn Sham theory. In this article, we report Pockel, dc-Kerr, ESHG, degenerate four wave mixing coefficients and nonlinear refractive indices from the first and second order hyperpolarizability calculations. A high positive nonlinear refractive index and significant second harmonic generation efficiency at Nd:YAG Laser wavelength are observed in F3Li-Adm derivative. © 2018 Elsevier B.V.
About the journal
JournalData powered by TypesetChemical Physics Letters
PublisherData powered by TypesetElsevier BV
Open AccessNo