Lithiated organic electrode material : Theoretical characterization of structure and electronic band structure

This research analyzes the possibility of using lithiated benzenedipropiolate, an organic material, as a replacement for today’s anode materials in lithium batteries. To theoretically analyze the electronic band structure and characterize the structure of the molecule this study used a super computer located in Linköping, Sweden. Because this material has yet been fully analyzed i.e. a risk exist in creating the crystal. Since not much is known about this molecule it was decided to only analyze this molecule theoretically. The program SIESTA was used to do periodic Born-Oppenheimer molecular dynamics calculations to relax the molecules. The crystal for this molecule has almost the double of free energy per volume compared to the other probable systems in this report. The crystal has a “all syn catemer” structure in three dimensions with one lithium atom interacting with four oxygen atoms. The number of lithium atoms added to see the limit for explosion of the battery is still unclear since no big difference in the volume, free energy, fermi energy or distance between atoms (with the exception of one oxygen atom in one case) has been detected when adding 12 lithium atoms per molecule to the crystal