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Abstract
By applying nonequilibrium Green’s functions in combination with the density-functional theory, we investigate the electronic transport properties of molecular junctions constructed by C60, C59N, and C59B. The results show that the electronic transport properties of molecular junctions can be modulated by doped atoms. Negative differential resistance behavior can be observed in a certain bias range for C60 molecular junction but cannot be observed in C59N and C59B molecular junctions. A mechanism is proposed for the doping effect and negative differential resistance behavior.
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