T he study of electronic structu re of some organic nanoconductors

Many researchers are investigate about the nano condu ctive polym ers. In this research, w e were optimized structure of so me conductive polymer and then influence of the molecular size and any physical properties effect on conductivity of them were evaluated.The nano polymer molecules t hat have duplex or triplet conjugated band are conductive. Whatever the polymers chain wh en get highest the conductivity of a polymer is major. In this work ,after optimize the structu re of the polymer we were calculate the distance betwee n HOMO and LUM O or computation the H OMO-LUM O gap, then compare the out com e with eac h other to kn ow which polymer are conductive than the oth er.In this ar ticle we were assist to the correlation between molecular structure and tendency of decreasin g the HLg, but not to the numerus of the calculation.[۱,۲]

کلیدواژه ها:

conductive polymer ، electronic s tructure ، Na tural band o rbital