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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

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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

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
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  • 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.
    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.
      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
      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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  • 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.

    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

    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.

    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.

    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 1221Google Scholar

    [2]

    Schneider N L, Johansson P, Berndt R 2013 Phys. Rev. B 87 045409Google Scholar

    [3]

    Rubio G, Agraït N, Vieira S 1996 Phys. Rev. Lett. 76 2302Google Scholar

    [4]

    Frei M, Aradhya S V, Koentopp M, Hybertsen M S, Venkataraman L 2011 Nano Lett. 11 1518Google Scholar

    [5]

    Reed M A, Zhou C, Muller C J, Burgin T P, Tour J M 1997 Science 278 252Google 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 1703815Google 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 054023Google Scholar

    [8]

    Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401Google Scholar

    [9]

    Li Z L, Zou B, Wang C K 2006 Phys. Rev. B 73 075326Google Scholar

    [10]

    Kang L S, Zhang Y H, Xu X L, Tang X 2017 Phys. Rev. B 96 235417Google Scholar

    [11]

    Miao Y Y, Qiu S, Zhang G P, Ren J F, Wang C K, Hu G C 2018 Phys. Rev. B 98 235415Google Scholar

    [12]

    闫瑞, 吴泽文, 谢稳泽, 李丹, 王音 2018 物理学报 67 097301Google Scholar

    Yan R, Wu Z W, Xie W Z, Li D, Wang Y 2018 Acta Phys. Sin. 67 097301Google Scholar

    [13]

    Ji W F, Li Z L, Shen L, Kong D X, Zhang H Y 2007 J. Phys. Chem. B 111 485Google Scholar

    [14]

    Chen L J, Feng A, Wang M N, Liu J Y, Hong W J, Guo X F, Xiang D 2018 Sci. China Chem. 61 1368Google Scholar

    [15]

    Yi X H, Liu R, Bi J J, Jiao Y, Wang C K, Li Z L 2016 Chin. Phys. B 25 128503Google Scholar

    [16]

    Xie F, Fan Z Q, Chen K Q, Zhang X J, Long M Q 2017 Org. Electron. 50 198Google Scholar

    [17]

    Li Z L, Sun F, Bi J J, Liu R, Suo Y Q, Fu H Y, Zhang G P, Song Y Z, Wang D Y, Wang C K 2019 Physica E 106 270Google Scholar

    [18]

    Jia C C, Migliore A, Xin N, Huang S Y, Wang J Y, Yang Q, Wang S P, Chen H L, Wang D M, Feng B Y, Liu Z R, Zhang G Y, Qu D H, Tian H, Ratner M A, Xu H Q, Nitzan A, Guo X F 2016 Science 352 1443Google Scholar

    [19]

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    [20]

    Zhang Y P, Chen L C, Zhang Z Q, Cao J J, Tang C, Liu J Y, Duan L L, Huo Y, Shao X F, Hong W J, Zhang H L 2018 J. Am. Chem. Soc. 140 6531Google Scholar

    [21]

    Meng L N, Xin N, Hu C, Wang J Y, Gui B, Shi J J, Wang C, Shen C, Zhang G Y, Guo H, Meng S, Guo X F 2019 Nat. Commun. 10 1450Google Scholar

    [22]

    Zhang G P, Mu Y Q, Zhao J M, Huang H, Hu G C, Li Z L, Wang C K 2019 Physica E 109 1Google Scholar

    [23]

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    [24]

    Fan Z Q, Chen K Q 2010 Appl. Phys. Lett. 96 053509Google Scholar

    [25]

    Hu G C, Zhang Z, Li Y, Ren J F, Wang C K 2016 Chin. Phys. B 25 057308Google Scholar

    [26]

    Li D D, Wu D, Zhang X J, Zeng B W, Li M J, Duan H M, Yang B C, Long M Q 2018 Phys. Lett. A 382 1401Google Scholar

    [27]

    Wei M Z, Wang Z Q, Fu X X, Hu G C, Li Z L, Wang C K, Zhang G P 2018 Physica E 103 397Google Scholar

    [28]

    俎凤霞, 张盼盼, 熊伦, 殷勇, 刘敏敏, 高国营 2017 物理学报 66 098501Google Scholar

    Zu F X, Zhang P P, Xiong L, Yin Y, Liu M M, Gao G Y 2017 Acta Phys. Sin. 66 098501Google Scholar

    [29]

    Guo C L, Wang K, Zerah-Harush E, Hamill J, Wang B, Dubi Y, Xu B Q 2016 Nat. Chem. 8 484Google Scholar

    [30]

    Hu G C, Zhang Z, Zhang G P, Ren J F, Wang C K 2016 Org. Electron. 37 485Google Scholar

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    Fu H Y, Sun F, Liu R, Suo Y Q, Bi J J, Wang C K, Li Z L 2019 Phys. Lett. A 383 867Google Scholar

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    Xiang D, Jeong H, Kim D K, Lee T, Cheng Y J, Wang Q L, Mayer D 2013 Nano Lett. 13 2809Google Scholar

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    Guo C Y, Chen X, Ding S Y, Mayer D, Wang Q L, Zhao Z K, Ni L F, Liu H T, Lee T, Xu B Q, Xiang D 2018 ACS Nano 12 11229Google Scholar

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    Wang Q L, Liu R, Xiang D, Sun M Y, Zhao Z K, Sun L, Mei T T, Wu P F, Liu H T, Guo X F, Li Z L, Lee T 2016 ACS Nano 10 9695Google Scholar

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    [50]

    Li Z H, Smeu M, Afsari S, Xing Y J, Ratner M A, Borguet E 2014 Angew. Chem. 126 1116Google Scholar

    [51]

    Zou D Q, Zhao W K, Cui B, Li D M, Liu D S 2018 Phys. Chem. Chem. Phys. 20 2048Google Scholar

    [52]

    Xu B Q, Xiao X Y, Yang X M, Zang L, Tao N J 2005 J. Am. Chem. Soc. 127 2386Google Scholar

    [53]

    Li X T, Li H M, Zuo X, Kang L, Li D M, Cui B, Liu D S 2018 J. Phys. Chem. C 122 21763Google Scholar

    [54]

    Li Z L, Bi J J, Liu R, Yi X H, Fu H Y, Sun F, Wei M Z, Wang C K 2017 Chin. Phys. B 26 098508Google Scholar

    [55]

    樊帅伟, 王日高 2018 物理学报 67 213101Google Scholar

    Fan S W, Wang R G 2018 Acta Phys. Sin. 67 213101Google Scholar

    [56]

    Batra A, Darancet P, Chen Q, Meisner J S, Widawsky J R, Neaton J B, Nuckolls C, Venkataraman L 2013 Nano Lett. 13 6233Google 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 1290Google Scholar

    [58]

    Li Z L, Zhang G P, Wang C K 2011 J. Phys. Chem. C 115 15586Google Scholar

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    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 2449Google Scholar

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出版历程
  • 收稿日期:  2019-05-07
  • 修回日期:  2019-07-11
  • 上网日期:  2019-09-01
  • 刊出日期:  2019-09-05

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