Structural Properties of LixMn2O4 as Investigated by Molecular Dynamics and Density Functional Theory

We performed density functional calculations and molecular dynamics (MD) simulations to study the structural properties of LiMn2O4. The periodic density functional calculations revealed that LiMn2O4 had a locally distorted structure due to the different local structures around Mn3+ and Mn4+. The trajectory plots of Mn3+ in Li0.4Mn2O4 at 300 K obtained by MD simulations indicated 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 unstable Li x Mn2O4 structures.