金电极与吡啶末端连接界面结构的力学变化过程理论研究

刘琳; 孙峰; 李雨晨; 严岩; 刘冰心; 羊志; 邱帅; 李宗良

doi:10.7498/aps.72.20222081

摘要

利用基于第一性原理的绝热拉伸模拟方法计算了4, 4′-二吡啶分子与不同构型金电极之间的作用过程, 研究了分子在外力作用下逐渐远离金电极过程中分子与电极间界面结构特有的演化过程以及体系能量与作用力的变化特征. 结果显示, 分子在远离锥形电极过程中很容易出现近于垂直地连接到锥形电极第二层金原子上的特有连接构型, 同时由于吡啶末端的排斥作用, 电极尖端的金原子偏向一侧. 分子从第二层金原子上断开并连接到尖端金原子上需要1.3—1.5 nN的拉力作用, 明显大于分子从尖端电极上断开所需要的0.8—1.0 nN的作用力, 从而揭示了实验中二吡啶分子结在形成过程中作用力与界面构型变化之间的对应关系. 4, 4′-二吡啶分子与平面金电极的作用较弱, 只需要不到0.5 nN的作用力就可断开, 而当分子连接到吸附在平面电极表面的孤立金原子上时, 可以承受约1.7 nN的作用力. 以上研究表明基于第一性原理的绝热拉伸模拟方法不仅可以揭示分子与电极之间的界面结构演化过程, 而且通过作用力的计算可以很好地识别实验中分子与电极间的特有界面结构.

关键词:

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:

作者及机构信息

山东师范大学物理与电子科学学院, 济南　250358

通信作者: 李宗良, lizongliang@sdnu.edu.cn

基金项目: 国家自然科学基金(批准号: 11974217, 12204281)资助的课题.

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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参考文献

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施引文献

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)

Fig. 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).

下载: 全尺寸图片幻灯片

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

Fig. 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.

下载: 全尺寸图片幻灯片

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

Fig. 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.

下载: 全尺寸图片幻灯片

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

Fig. 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.

下载: 全尺寸图片幻灯片

map

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[2]	Xu B Q, Tao N J 2003 Science 301 1221 Google Scholar
[3]	Xiang D, Jeong H, Kim D, Lee T, Cheng Y, Wang Q, Mayer D 2013 Nano Lett. 13 2809 Google Scholar
[4]	Xiang D, Wang X L, Jia C C, Lee T, Guo X F 2016 Chem. Rev. 116 4318 Google Scholar
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[49]	Ismael A K, Wang K, Vezzoli A, Al-Khaykanee M K, Gallagher H E, Grace I M, Lambert C J, Xu B Q, Nichols R J, Higgins S J 2017 Angew. Chem. Int. Ed. 56 15378 Google Scholar
[50]	Xu B Q, Xiao X Y, Tao N J 2003 J. Am. Chem. Soc. 125 16164 Google Scholar
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[52]	索雨晴, 刘然, 孙峰, 牛乐乐, 王双双, 刘琳, 李宗良 2020 69 208502 Google Scholar Suo Y Q, Liu R, Sun F, Niu L L, Wang S S, Liu L, Li Z L 2020 Acta Phys. Sin. 69 208502 Google Scholar
[53]	Wang S S, Yang Z, Sun F, Liu R, Liu L, Fu X X, Wang C K, Li Z L 2021 J. Phys. Chem. C 125 27290 Google Scholar
[54]	Yi X H, Liu R, Bi J J, Jiao Y, Wang C K, Li Z L 2016 Chin. Phys. B 25 128503 Google Scholar
[55]	Frisch M J, Trucks G W, Schlegel H B, et al. 2016 Gaussian 16 Rev. A. 03 (Wallingford, CT)

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