Study of Electronegative effect of halogen substations on thermodynamic values of PTCDA molecule for use in lithium batteries

3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) is a known organic substance that has an aromatic core and two groups of anhydrids. This molecule has been used as a cathode in lithium batteries. Studies show that by polymerizing PTCDA or using its derivatives, a longer periodic life can be achieved. One way of the efficiency improvement is to functionalize molecule with electronagive elements or particles. In this work, we have studied the effect of halogen substitutions on PTCDA in the presence of lithium element using the density functional calculations (DFT) method.