Theoretical study on mechanical evolution process of interface between gold electrode and pyridyl anchor group

Liu Lin; Sun Feng; Li Yu-Chen; Yan Yan; Liu Bing-Xin; Yang Zhi; Qiu Shuai; Li Zong-Liang

doi:10.7498/aps.72.20222081

Abstract

Pyridyl-ended molecular junctions show high and low breaking forces successively in formation process and at the same time exhibit intriguing conductance switching behaviors. To understand the forming process of pyridyl-ended molecular junctions, the interaction between 4,4′-bipyridine molecule and gold electrode is studied by the ab initio-based adiabatic simulation method. The processes that the molecule moves away from electrode tip with different contact configurations are simulated, and the molecule-electrode interface evolutions, energy of the molecule-electrode system and the force between molecules and electrode are calculated in the simulations. The numerical results show that during the molecule moving away from the pyramid-shaped electrode, the pyridyl is easy to vertically adsorb on the second gold layer of the electrode tip. In this contact configurations, the tip Au atom deviates from the original position due to the lateral pushing force of the pyridyl. It needs about 1.3–1.5 nN stretching force for the pyridyl breaking from the second gold layer and switching to the tip Au atom, which is evidently larger than the force of 0.8–1.0 nN for the molecule breaking from the tip Au atom. This result is well consistent with the experimental observations, which thus reveals the relationship between the interface structures and the stretching force in the formation process of bipyridyl molecular junction in the experiment. The interaction between 4,4′-bipyridine molecule and plane-shaped gold electrode is very weak. It needs no more than 0.5 nN for the molecule breaking from the plane-shaped gold electrode. However, when the molecule adsorbs on the single Au atom which is adsorbed on the surface of plane-shaped electrode, the molecule can sustain 1.7 nN stretching force. Our study shows that the ab initio-based adiabatic stretching simulation method can not only reveal the geometric evolution process of molecule-electrode systems, but also identify the specific contact configurations between molecule and electrode.

Keywords:

Authors and contacts

School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Corresponding author: Li Zong-Liang, lizongliang@sdnu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11974217, 12204281).

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References

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Cited By

图 1 4, 4′-二吡啶分子连接到不同构型金电极上的初始结构　(a) 分子连接在理想锥形电极旁边(体系I); (b) 分子与只有最尖端两层金原子构成锥形的电极相连接, 电极的第三层有较多金原子形成平台构型(体系II); (c) 分子与吸附有孤立金原子的平面电极相连接(体系III); (d) 分子与平面电极相连接(体系Ⅳ)

Figure 1. The initial configurations for 4, 4′-bipyridine connecting with different gold electrode: (a) The molecule is connected beside ideal pyramid-shaped gold electrode (system Ⅰ); (b) the molecule connects with the gold electrode in which only the top two layers of Au atoms form pyramid shape (system Ⅱ). In this system the third layer of the electrode contains more Au atoms which form a platform; (c) the molecule adsorbs on planar-shaped gold electrode with a single Au atom on the electrode surface (system Ⅲ); (d) the molecule adsorbs on planar-shaped gold electrode without single surface Au atom (system Ⅳ).

DownLoad: Full-Size Img PowerPoint

图 2 4, 4′-二吡啶分子在拉力作用下远离不同构型电极表面的结构演化过程　(a)—(d) 体系I; (e)—(h) 体系II; (i)—(l) 体系III; (m)—(p) 体系IV

Figure 2. The structure evolution processes for 4, 4′-bipyridine moves away from gold electrodes with different tip geometries: (a)–(d) System I; (e)–(h) system II; (i)–(l) system III; (m)–(p) system IV.

DownLoad: Full-Size Img PowerPoint

图 3 4, 4′-二吡啶分子在拉力作用下远离不同构型电极过程中体系能量和作用力变化曲线　(a) 体系I; (b)体系II; (c) 体系III; (d) 体系IV

Figure 3. The energy and force traces for (a) system I, (b) system II, (c) system III and (d) system IV with 4, 4′-bipyridine moving away from different gold electrodes.

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图 4 体系I、体系II 和体系III中部分同时离域到分子和电极上的占据轨道的空间分布, 其中括号中的数字分别为总的离域占据轨道数目和对N-Au键有贡献的轨道数目

Figure 4. The spatical distributions of part delocalized occupied molecular orbitals for system I, system II and system III. These orbitals are both delocalized on the molecule and electrode. The figures in the brakets are the total numbers of the delocalized occupied molecular orbitals and the orbitals which have contributions to N-Au bond.

DownLoad: Full-Size Img PowerPoint

map

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Vol. 72, Issue 4 - 2023-02-20

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