“…In this paper, we investigate the electronic transport properties in the molecular noncovalent junction between the benzene molecule and SWCNT electrodes to realize NDR, which are saturated by different terminations, i.e., H-, C-and N-termination, respectively. As far as we know, by using a combination of experimental and theoretical techniques, CNTs terminated with N atoms, which forms double N==N bonds and eliminates the dangling bonds, have been shown to be stable [18]. In this paper, by a theoretical simulation that combines both first-principles DFT and NEGF formalism, the investigation results show that NDR can be observed in the N-terminated CNT junction, whereas not in the other two cases.…”