study of electronegative effect of halogen substations on thermodynamic values of ptcda molecule for use in lithium batteries

3,4,9,10-perylenetetracarboxylicdianhydride (ptcda) is a known organicsubstance that has an aromatic core andtwo groups of anhydrids. this moleculehas been used as a cathode in lithiumbatteries. studies show that bypolymerizing ptcda or using itsderivatives, a longer periodic life can beachieved. one way of the efficiencyimprovement is to functionalize moleculewith electronagive elements or particles.in this work, we have studied the effect ofhalogen substitutions on ptcda in thepresence of lithium element using thedensity functional calculations (dft)method.