First-principles molecular dynamics study for S−O bond dissociation of sulfolane on Li-metal negative electrode
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DOI: 10.1016/j.cplett.2020.138199
Abstract: Abstract Sulfolane (SL) has attracted a great deal of interest as an electrolyte solvent in Li-metal batteries owing to its suitable properties. In this study, we performed a first-principles molecular dynamics simulation involving an Li… read more here.
Keywords: metal negative; molecular dynamics; principles molecular; metal ... See more keywords
Determination of the dipole polarizability of the alkali-metal negative ions
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DOI: 10.1103/physreva.102.022820
Abstract: We present electric dipole polarizabilities (αd) of the alkali-metal negative ions, from H − to Fr−, by employing four-component relativistic many-body methods. Differences in the results are shown by considering Dirac-Coulomb (DC) Hamiltonian, DC Hamiltonian… read more here.
Keywords: many body; alkali metal; dipole polarizability; metal negative ... See more keywords