Influence of anchoring groups on single-molecular junction conductance: Theoretical comparative study of thiol and amine

Abstract Understanding the transport characteristics of single molecules bonded between metal electrodes is of fundamental importance for molecular scale electronics. By performing first-principle quantum transport calculations, we investigate the influence of anchoring groups on the conductance of a single molecular junction. The results indicated that the conductance of a single-molecule anchoring the Au electrode with thiol can be enhanced obviously by changing the anchoring group with amine. More importantly, the negative differential resistance behavior is found in the I-V characteristic of this single-molecule junction with thiol anchoring group, which also can be enlarged remarkably by replacing the anchoring group with amine. The results suggest that the diamine as anchoring group has a great potential in molecular electronics.