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Abstract
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To shed light on the performances of the ionic-liquids (ILs) as electrolyte in lithium metal batteries, we have studied 1-R-1-methyl pyrrolidinium [RmPyrr] , 1-R-1-methylpiperidinium [RmPiP] , and 1-R-1-methylazepanium [RmAzp] as cations with R = MeOCH2CH2- and [NTF2]- as anion, ion pairs as pure IL's and ion pair plus Li as doped IL's by ab-initio methods. Obtained structural parameters and electronic properties from natural bond orbital, atom in molecule and density of states analyses reveal that in the presence of Li all active electrophile and nucleophile sites of the ion pair vanish. The ion pair binding energy reduces in the doped ion pairs which suggests the elevation of the ILs ionic conductivity in a quantum structure property relationship regime.
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