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