Journal
CHEMICAL PHYSICS LETTERS
Volume 715, Issue -, Pages 310-316Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2018.11.034
Keywords
TDDFT; Adamanatne; Hyperpolarizability; Non linear responses
Funding
- Science and Engineering Research Board [YSS/2015/000685]
- UGC-FRPS Start-Up Grant
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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.
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