K. Suzuki et al., Structural properties of LixMn2O4 as investigated by molecular dynamics and density functional theory, JPN J A P 1, 39(7B), 2000, pp. 4318-4322
We performed density functional calculations and molecular dynamics (MD) si
mulations to study the structural properties of LiMn2O4. The periodic densi
ty functional calculations revealed that LiMn2O4 had a locally distorted st
ructure due to the different local structures around Mn3+ and Mn4+ The traj
ectory plots of Mn3+ in Li0.4Mn2O4 at 300 K obtained by MD simulations indi
cated that Mn3+ ions moved easily from the 16d site, which is the original
position of Mn3+ ion in the spinel structure. It was observed that the Mn3 ions moved with greater ease at low lithium concentrations, resulting in u
nstable LixMn2O4 structures.