Abstract
Our tight-binding quantum chemical molecular dynamics (TBMD) program was applied to the investigation of the structural and electronic properties of Li x Mn 2O 4. The calculated lattice constants of the LiMn 2O 4 and λ-MnO 2 were 8.17 and 8.08 Å, respectively, which are in good agreement with experimental results. The electronic analysis showed that the manganese atoms in the LiMn 2O 4 were separated into two groups based on their electronic states, which correspond to Mn 3+ and Mn 4+. We calculated the average potential for the reaction of Li+Mn 2O 4→LiMn 2O 4 and obtained the average potential of 4.2 V. The experimental value of the potential is approximately 4.0 V, indicating that our program is a powerful tool to predict the potential of various materials, as well as their atomistic and electronic structures.
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