First principle study on stretching and breaking process of single-molecule junction: Terminal group effect

Sun Feng; Liu Ran; Suo Yu-Qing; Niu Le-Le; Fu Huan-Yan; Ji Wen-Fang; Li Zong-Liang

doi:10.7498/aps.68.20190693

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:

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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References

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Cited By

图 1 M-S, M-SH, M-NH₂和M-NO₂分子结体系的界面构型

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

DownLoad: Full-Size Img PowerPoint

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

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

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

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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)

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[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
[7]	Liu R, Bi J J, Xie Z, Yin K K, Wang D Y, Zhang G P, Xiang D, Wang C K, Li Z L 2018 Phys. Rev. Applied 9 054023 Google Scholar
[8]	Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401 Google Scholar
[9]	Li Z L, Zou B, Wang C K 2006 Phys. Rev. B 73 075326 Google Scholar
[10]	Kang L S, Zhang Y H, Xu X L, Tang X 2017 Phys. Rev. B 96 235417 Google Scholar
[11]	Miao Y Y, Qiu S, Zhang G P, Ren J F, Wang C K, Hu G C 2018 Phys. Rev. B 98 235415 Google Scholar
[12]	闫瑞, 吴泽文, 谢稳泽, 李丹, 王音 2018 物理学报 67 097301 Google Scholar Yan R, Wu Z W, Xie W Z, Li D, Wang Y 2018 Acta Phys. Sin. 67 097301 Google Scholar
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[44]	Li Z L, Fu X X, Zhang G P, Wang C K 2013 Chin. J. Chem. Phys. 26 185 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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[60]	Chen I W P, Tseng W H, Gu M W, Su L C, Hsu C H, Chang W H, Chen C H 2013 Angew. Chem. Int. Ed. 52 2449 Google Scholar
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Vol. 68, Issue 17 - 2019-09-05

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