<trans-title xml:lang="en">First principle study on stretching and breaking process of single-molecule junction: Terminal group effect</trans-title>

Feng Sun; Ran Liu; Yu-Qing Suo; Le-Le Niu; Huan-Yan Fu; Wen-Fang Ji; Zong-Liang Li

doi:10.7498/aps.68.20190693

Acta Physica Sinica, Volume. 68, Issue 17, 178502-1(2019)

First principle study on stretching and breaking process of single-molecule junction: Terminal group effect

Feng Sun, Ran Liu, Yu-Qing Suo, Le-Le Niu, Huan-Yan Fu, Wen-Fang Ji^*, and Zong-Liang Li^*

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Fig. 1. Interface configurations for M-S, M-SH, M-NH₂ and M-NO₂ molecular junctions. M-S, M-SH, M-NH₂和M-NO₂分子结体系的界面构型

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Fig. 2. Energy and force curves as functions of electrode distances for M-S, M-SH, M-NH₂ and M-NO₂ molecular junctions M-S, M-SH, M-NH₂和M-NO₂分子结体系的能量及作用力随电极距离的变化曲线

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Fig. 3. Stretching processes for M-S, M-SH and M-NH₂ molecular junctions and rotation-evolution processes of the molecules relative to the electrodes of the molecular junctions. M-S, M-SH和M-NH₂分子结体系的拉伸过程及分子相对于电极的旋转演化过程

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Fig. 4. Spatial distributions of molecular orbitals for M-S, M-SH, M-NH₂ and M-NO₂ molecular junctions at the lowest ground-state energy points, before and after the breaks of the systems. M-S, M-SH, M-NH₂和M-NO₂分子结体系在能量最低点以及体系断裂前后的轨道空间分布图

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Table 1. Binding energies between the molecules and the electrodes, the numbers of bonding orbitals between the terminal atoms and the electrodes, the numbers of lone electrons on the terminal atoms and the NBO net charges on the terminal atoms for M-S, M-SH, M-NH₂ and M-NO₂ molecular junctions.
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Table 1. Binding energies between the molecules and the electrodes, the numbers of bonding orbitals between the terminal atoms and the electrodes, the numbers of lone electrons on the terminal atoms and the NBO net charges on the terminal atoms for M-S, M-SH, M-NH₂ and M-NO₂ molecular junctions.
体系 M-S M-SH M-NH₂ M-NO₂
结合能E/eV 0.505 0.229 0.277 0.186
成键轨道数 1 0 0 0
孤对电子数 2 2 1 3
NBO净电荷 S (–0.056) S (0.020) N (–0.910) O (–0.412)

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Feng Sun, Ran Liu, Yu-Qing Suo, Le-Le Niu, Huan-Yan Fu, Wen-Fang Ji, Zong-Liang Li. First principle study on stretching and breaking process of single-molecule junction: Terminal group effect[J]. Acta Physica Sinica, 2019, 68(17): 178502-1

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Paper Information

Received: May. 7, 2019

Accepted: --

Published Online: Sep. 16, 2020

The Author Email: Li Zong-Liang (lizongliang@sdnu.edu.cn)

DOI:10.7498/aps.68.20190693

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. Binding energies between the molecules and the electrodes, the numbers of bonding orbitals between the terminal atoms and the electrodes, the numbers of lone electrons on the terminal atoms and the NBO net charges on the terminal atoms for M-S, M-SH, M-NH2 and M-NO2 molecular junctions.

Table 1. Binding energies between the molecules and the electrodes, the numbers of bonding orbitals between the terminal atoms and the electrodes, the numbers of lone electrons on the terminal atoms and the NBO net charges on the terminal atoms for M-S, M-SH, M-NH2 and M-NO2 molecular junctions.