分子结拉伸与界面识别: 破解4, 4′-二吡啶分子结拉伸过程中高低电导之谜

索雨晴; 刘然; 孙峰; 牛乐乐; 王双双; 刘琳; 李宗良

doi:10.7498/aps.69.20201297

摘要

4,4′-二吡啶分子结在拉伸过程中呈现出独特的高低电导现象, 是分子电子学近十几年研究中的未解之谜. 根据实验测量过程以及所采用的技术手段, 发展了基于第一性原理计算的分子结绝热拉伸模拟方法, 对4,4′-二吡啶分子结的拉伸过程进行了模拟计算. 并利用一维透射结合三维修正近似(OTCTCA)方法计算了拉伸过程中体系电导的变化, 成功破解了4,4′-二吡啶分子结在拉伸过程中的高低电导之谜. 结果显示, 在4,4′-二吡啶分子结的拉伸过程中, 分子末端的氮原子很容易吸附到探针电极的第二层金原子上, 并且导致分子对尖端金原子产生特有的侧向推动作用, 将探针尖端金原子推向一侧, 从而在拉伸过程中出现高电导平台. 进一步拉伸分子结, 分子上端氮原子移动并吸附到探针尖端金原子上, 同时尖端金原子重新回到原来的晶格位置上. 体系电导也因此降低大约5—8倍, 形成低电导平台. 根据计算结果, 4,4′-二吡啶分子结双电导平台的出现同时表明基底电极很容易存在表面金原子, 且只有分子吸附到表面金原子上才会出现高低电导现象. 可见, 利用分子结拉伸过程中测量到的电导曲线并借助理论计算可以有效识别分子结界面结构. 另外, 对4,4′-二吡啶分子结高低电导现象物理过程和内在物理机制的破译, 为更好利用含吡啶末端分子构建分子开关、分子存储器、分子传感器等功能分子器件提供了重要技术信息与依据.

关键词:

Abstract

The high/low conductance switching in stretching process of 4,4′-bipyridine molecular junction is a distinctive phenomenon in molecular electronics, which is still a mystery and has been unsolved for more than one decade. Based on the techniques and processes of experimental measurement, the ab initio-based adiabatic molecule-junction-stretch simulation (AMJSS) method is developed, by which the stretching processes of 4,4′-bipyridine molecular junctions are calculated. The conductance traces of the molecular systems in the stretching processes are studied and the mystery of high/low conductance switching in the stretching processes of 4,4′-bipyridine molecular junction is decoded by using the one-dimensional transmission combined with the three-dimensional correction approximation (OTCTCA) method. The numerical results show that, in the stretching process of 4,4′-bipyridine molecular junction, the upper terminal nitrogen atom in the pyridine ring is easy to vertically adsorb on the second gold layer of the probe electrode. At the same time, the molecule produces unique lateral-pushing force to push the tip atoms of the probe electrode aside. Thus, the high conductance plateau arises. With the molecular junction further stretched, the upper terminal nitrogen atom of the molecule shifts from the second gold layer to the tip gold atom of the probe electrode with the tip gold atom moving back to the original lattice position. Consequently, the conductance value decreases by about 5–8 times, and the low conductance plateau is presented. According to our calculations, the phenomenon of high/low conductance switching in the stretching process of 4,4′-bipyridine molecular junction also indicates that, single surface gold atom often lies on the surface of substrate electrode. Moreover, the phenomenon of high/low conductance switching can only be found when the molecule is adsorbed on the surface gold atom of the substrate electrode. Thus, using conductance traces measured in the stretching processes of molecular junction and with the help of theoretical calculations, the interface structures of molecular junctions can be recognized efficiently. Our study not only decodes the physical process and intrinsic mechanism of the high/low conductance switching phenomenon of 4,4′-bipyridine molecular junction, but also provides significant technique information for using pyridine-based molecule to construct functional molecular devices, such as molecular switch, molecule memory, molecular sensor, etc.

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, 11874242)和山东省自然科学基金(批准号: ZR2018MA037)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 (Grants Nos. 11974217, 11874242) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2018MA037)

文章全文 : translate this paragraph

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施引文献

图 1 STM-BJ技术中分子结形成原理示意图

Fig. 1. The schematic structure of the forming principle of molecular junction in STM-BJ technique.

下载: 全尺寸图片幻灯片

图 2 分子体系在拉伸过程中的结构演化　(a)−(d) 吸附在基底电极表面金原子上的4, 4′-二吡啶分子结(体系I)的拉伸与结构演化过程; (e)−(g) 吸附在基底电极表面上的4, 4′-二吡啶分子结(体系II)的拉伸与结构演化过程; (h)−(k) 吸附在基底电极表面金原子上的4, 4′-二氨基联苯分子结(体系III)的拉伸与结构演化过程

Fig. 2. Configuration evolutions in the stretching processes of molecular junctions: (a)−(d) Stretching and configuration evolution process of 4, 4′-bipyridine molecular junction, in which the 4, 4′-bipyridine molecule is adsorbed on the surface Au atom of substrate electrode (denoted as System I); (e)−(g) stretching and configuration evolution process of 4, 4′-bipyridine molecular junction, in which the 4, 4′-bipyridine molecule is adsorbed on the surface of substrate electrode (denoted as System II); (h)−(k) stretching and configuration evolution process of 4, 4′-diaminobiphenyl molecular junction, in which the 4, 4′-diaminobiphenyl molecule is adsorbed on the surface Au atom of substrate electrode (denoted as System III).

下载: 全尺寸图片幻灯片

图 3 分子体系拉伸过程中的能量、作用力和电导变化曲线　(a) 体系I拉伸过程中的能量、作用力随电极距离的变化曲线及其(b) 电导变化曲线, 其中左下插图为文献[53]中实验测量结果, 右上插图为非平衡格林函数(NEGF)方法计算结果; (c) 体系II 和 (d) 体系III的能量、作用力随电极距离的变化曲线, (c)中插图为体系II拉伸过程中电导变化曲线

Fig. 3. Energy, force, and conductance traces of the molecular junctions in the stretching processes: (a) Energy, force and (b) conductance traces as functions of electrode distances for the stretching process of system I. The bottom-left inset in (b) is the experimental conductance traces that are reported in Ref. [53], and the top-right inset in (b) is the results calculated by applying NEGF method. (c) Energy and force traces as functions of electrode distances for the stretching process of system II and (d) system III. The inset in (c) is the conductance traces of system II.

下载: 全尺寸图片幻灯片

图 4 图2体系I (b)和体系I (c)中同时扩展到分子与探针电极上的所有占据分子轨道空间分布图, 图中数字为各轨道相对于费米能级的能量(单位: eV)

Fig. 4. Spatial distributions of occupied molecular orbitals of System I (b) and System I (c) in Fig. 2 that are delocalized on the molecule and probe electrode simultaneously. The numbers in the figures are the orbital energy relative to the Fermi level (the unit is eV)

下载: 全尺寸图片幻灯片

图 5 (a) 分子吸附到探针电极第二层金原子上(图2中体系I (b))和 (b) 分子吸附到探针电极尖端金原子上(图2中体系I (c))体系所在的空间的电势分布图

Fig. 5. (a) Spatial distributions of potential of the system that the molecule adsorbs on the second gold layer of prob electrode (system I (b) in Fig. 2) and (b) the system that the molecule adsorbs on the top gold of prob electrode (system I (c) in Fig. 2).

下载: 全尺寸图片幻灯片

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