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• W3111280850 abstract "Abstract In this study, the effect of Li, Na and K atoms on the structural, electrical and nonlinear optical properties of calix[4]arene was studied. For this purpose, the structures of calix[4]arene and its complexes with lithium, sodium and potassium atoms were optimized at B3LYP/6-311G(d,p) and M062X/6-311G(d,p) level. In optimized structures of Li@calix[4]arene and Na@calix[4]arene, the Li and Na atoms are located between the oxygen atoms at the end of calix while the potassium atom in K@calix[4]arene adsorbs outside of it. It was illustrated that the Eg of calix[4]arene was narrowed in presence of alkali metal atoms. It was found that the value of Eg reduction is more considerable in the lithium atom case. It was observed that the polarizability and first hyperpolarizability of calix[4]arene molecule drastically was increased in the presence of alkali metal atoms. So the alkali metal atoms presence substantially improves the non-linear optical response of calix[4]arene. In the Li@calix[4]arene case, the maximum NLO response improvement occurred which is consistent with Eg reduction, charge transfer and UV absorption of it." @default.
• W3111280850 created "2020-12-21" @default.
• W3111280850 creator A5037359539 @default.
• W3111280850 creator A5084218927 @default.
• W3111280850 date "2021-03-01" @default.
• W3111280850 modified "2023-10-17" @default.
• W3111280850 title "Influence of alkali metal atoms on structure, electronic and non-linear optical properties of calix[4]arene" @default.
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• W3111280850 doi "https://doi.org/10.1016/j.physe.2020.114539" @default.
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