单分子器件的拉伸与断裂过程第一性原理研究: 末端基团效应

孙峰; 刘然; 索雨晴; 牛乐乐; 傅焕俨; 季文芳; 李宗良

doi:10.7498/aps.68.20190693

摘要

基于密度泛函理论, 研究了含S以及含N末端基团的分子结的拉伸与断裂过程. 计算结果显示, 对于尖端为锥形的金电极, 当末端基团为—S时, 拉断分子结的作用力大小为0.59 nN, 大于H原子未解离的—SH从金电极上断裂所需的0.25 nN作用力, 但明显小于—S末端从平面金电极上断裂下来的约1.5 nN的作用力. 当末端基团是—NH₂或—NO₂时, 分子结断裂所需拉力分别为0.45和0.33 nN. 体系轨道分布表明, 分子与电极通过前线占据轨道耦合后形成的扩展体系分子轨道离域性越好, 拉断分子结所需的作用力越大. 自然键轨道(natural bond orbital, NBO)分析显示, 若分子末端与电极间未形成成键轨道, 末端原子上更多的NBO净电荷可以提高分子与电极间结合的稳定性. 结合我们以前的研究可以发现, —S末端和—NH₂末端对金电极界面的微观构型具有明显的识别功能, 这为精确操控并理解分子与金电极间的相互作用及界面结构提供了有用信息.

关键词:

Abstract

The stretching and breaking processes of stilbene-based molecular junctions, which contain S or N atoms in the terminal groups, are studied by using density functional theory. The numerical results show that for pyramid-shaped gold electrodes, a stretching force of about 0.59 nN is needed to break the molecular junction with —S terminals, which is larger than the force of 0.25 nN that is required by the molecule to stretch —SH terminals away from pyramid-shaped gold electrode. However, it is obviously smaller than the force of about 1.5 nN that is needed by the molecule to break —S terminals from planar-shaped gold electrode. If the terminal group is —NH₂ or —NO₂, the force for breaking the molecular junction is about 0.45 nN or 0.33 nN, respectively. More delocalized molecular orbitals formed by the coupling between the frontier occupied orbitals of molecule and electrodes, higher stretching force for breaking molecular junction is required. The natural bond orbital (NBO) analysis shows that more NBO net charges that the terminal atom possesses can enhance the stability of the molecule-electrode contact if there is no bonding orbital formed between end group of molecule and electrode. Based on the numerical results and the combination with previous studies, it can be found that —S terminal and —NH₂ terminal show evident properties in distinguishing tip structures of gold electrodes, which provides useful information for precisely controlling the interactions and interface structures between molecule and electrodes.

Keywords:

作者及机构信息

山东师范大学物理与电子科学学院, 山东省医学物理图像处理重点实验室, 济南　250358

通信作者: 季文芳, wenfangji@sdnu.edu.cn ; 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

Shandong Key Laboratory of Medical Physics and Image Processing, School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Corresponding author: Ji Wen-Fang, wenfangji@sdnu.edu.cn ; Li Zong-Liang, lizongliang@sdnu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11974217, 11874242) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2018MA037)

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参考文献

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施引文献

图 1 M-S, M-SH, M-NH₂和M-NO₂分子结体系的界面构型

Fig. 1. Interface configurations for M-S, M-SH, M-NH₂ and M-NO₂ molecular junctions.

下载: 全尺寸图片幻灯片

图 2 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. 2. Energy and force curves as functions of electrode distances for M-S, M-SH, M-NH₂ and M-NO₂ molecular junctions

下载: 全尺寸图片幻灯片

图 3 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. 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.

下载: 全尺寸图片幻灯片

图 4 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

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.

下载: 全尺寸图片幻灯片

表 1 M-S, M-SH, M-NH₂和M-NO₂体系分子与电极间的结合能、末端原子与电极间的成键轨道数、末端原子的孤对电子数以及末端原子的NBO净电荷数

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)

下载: 导出CSV

[1]	Xu B, Tao N J 2003 Science 301 1221 Google Scholar
[2]	Schneider N L, Johansson P, Berndt R 2013 Phys. Rev. B 87 045409 Google Scholar
[3]	Rubio G, Agraït N, Vieira S 1996 Phys. Rev. Lett. 76 2302 Google Scholar
[4]	Frei M, Aradhya S V, Koentopp M, Hybertsen M S, Venkataraman L 2011 Nano Lett. 11 1518 Google Scholar
[5]	Reed M A, Zhou C, Muller C J, Burgin T P, Tour J M 1997 Science 278 252 Google Scholar
[6]	Zhao Z K, Liu R, Mayer D, Coppola M, Sun L, Kim Y S, Wang C K, Ni L F, Chen X, Wang M N, Li Z L, Lee T, Xiang D 2018 Small 14 1703815 Google Scholar
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[56]	Batra A, Darancet P, Chen Q, Meisner J S, Widawsky J R, Neaton J B, Nuckolls C, Venkataraman L 2013 Nano Lett. 13 6233 Google Scholar
[57]	Bao D L, Liu R, Leng J C, Zuo X, Jiao Y, Li Z L, Wang C K 2014 Phys. Lett. A 378 1290 Google Scholar
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