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Influence Of Anchoring Groups On Single-molecular Junction Conductance: Theoretical Comparative Study Of Thiol And Amine

F. Xie, F. Xie, Z. Fan, K. Chen, X. Zhang, Mengqiu Long
Published 2017 · Chemistry

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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.
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