Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions

doi:10.1007/s11467-014-0453-x

Front. Phys.

2014, Vol. 9

Issue (6) : 780-788 https://doi.org/10.1007/s11467-014-0453-x

RESEARCH ARTICLE

Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions

Ning Zhan-Yu（宁展宇）²,Qiao Jing-Si（乔婧思）¹,Ji Wei（季威）^1,²(

),Guo Hong（郭鸿）^2,^*(

)

1. Department of Physics and Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-Nano Devices, Renmin University of China, Beijing 100872, China
2. Centre for the Physics of Materials and Department of Physics, McGill University, Montreal, QC, Canada H3A 2T8

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Abstract

We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111) junction were identified by ab initio calculation, confirmed by a recent experiment, which, we showed, critically control charge conduction. It was found, for Au/BDT/Aujunctions, the hydrogen atom, bound by a dative bond to the Sulfur, is energetically non-dissociativeafter the interface formation. The calculated conductance and junction breakdown forces of H-non-dissociative Au/BDT/Au devices are consistent with the experimental values, while the H-dissociated devices, with the interface governed by typical covalent bonding, give conductance more than an order of magnitude larger. By examining the scattering states that traverse the junctions, we have revealed that mechanical and electric properties of a junction have strong correlation with the bonding configuration. This work clearly demonstrates that the interfacial details, rather than previously believed many-body effects, is of vital importance for correctly predicting equilibrium conductance of molecular junctions; and manifests that the interfacial contact must be carefully understood for investigating quantum transport properties of molecular nanoelectronics.

Keywords molecular electronics contact formation bonding mechanism quantum transport

Corresponding Author(s): Ji Wei（季威）and Guo Hong（郭鸿）

Issue Date: 24 December 2014

Cite this article:

Ning Zhan-Yu（宁展宇）,Guo Hong（郭鸿）,Qiao Jing-Si（乔婧思）, et al. Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions[J]. Front. Phys. , 2014, 9(6): 780-788.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-014-0453-x
https://academic.hep.com.cn/fop/EN/Y2014/V9/I6/780

1	H. Song, Y. Kim, Y. H. Jang, H. Jeong, M. A. Reed, and T. Lee, Observation of molecular orbital gating, Nature, 2009, 462(7276): 1039 https://doi.org/10.1038/nature08639
2	X. Y. Xiao, B. Q. Xu and N. J. Tao, Measurement of single mol<?Pub Caret?>ecule conductance: Benzenedithiol and benzenedimethanethiol, Nano Lett., 2004, 4(2): 267 https://doi.org/10.1021/nl035000m
3	M. Tsutsui, M. Taniguchi, and T. Kawai, Atomistic mechanics and formation mechanism of metal-molecule-metal junctions, Nano Lett., 2009, 9(6): 2433 https://doi.org/10.1021/nl901142s
4	M. Di Ventra, S. T. Pantelides, and N. D. Lang, The benzene molecule as a molecular resonant-tunneling transistor, Appl. Phys. Lett., 2000, 76(23): 3448 https://doi.org/10.1063/1.126673
5	K. Stokbro, J. Taylor, M. Brandbyge, J. L. Mozos, and P. Ordejón, Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(111) surfaces via thiol and thiolate bonds, Comput. Mater. Sci., 2003, 27(1-2): 151 https://doi.org/10.1016/S0927-0256(02)00439-1
6	T. Tada, M. Kondo, and K. Yoshizawa, Green’s function formalism coupled with Gaussian broadening of discrete states for quantum transport: Application to atomic and molecular wires, J. Chem. Phys., 2004, 121(16): 8050 https://doi.org/10.1063/1.1799991
7	S.-H. Ke, H. U. Baranger, and W. Yang, Molecular conductance: Chemical trends of anchoring groups, Journal of the American Chemical Society, 2004, 126(48): 15897 https://doi.org/10.1021/ja047367e
8	P. Delaney and J. C. Greer, Correlated electron transport in molecular electronics, Phys. Rev. Lett., 2004, 93(3): 036805 https://doi.org/10.1103/PhysRevLett.93.036805
9	G. C. Solomon, J. R. Reimers, and N. S. Hush, Overcoming computational uncertainties to reveal chemical sensitivity in single molecule conduction calculations, J. Chem. Phys., 2005, 122(22): 224502 https://doi.org/10.1063/1.1926280
10	R. B. Pontes, F. D. Novaes, A. Fazzio, and A. J. R. da Silva, Adsorption of benzene-1,4-dithiol on the Au(111) surface and its possible role in molecular conductance, Journal of the American Chemical Society, 2006, 128(28): 8996 https://doi.org/10.1021/ja0612495
11	D. Q. Andrews, R. P. Van Duyne, and M. A. Ratner, Stochastic modulation in molecular electronic transport junctions: molecular dynamics coupled with charge transport calculations, Nano Lett., 2008, 8(4): 1120 https://doi.org/10.1021/nl073265l
12	J. Nara, W. T. Geng, H. Kino, N. Kobayashi, and T. Ohno, Theoretical investigation on electron transport through an organic molecule: Effect of the contact structure, J. Chem. Phys., 2004, 121(13): 6485 https://doi.org/10.1063/1.1783251
13	C. Toher and S. Sanvito, Efficient atomic self-interaction correction scheme for nonequilibrium quantum transport, Phys. Rev. Lett., 2007, 99(5): 056801 https://doi.org/10.1103/PhysRevLett.99.056801
14	C. Toher and S. Sanvito, Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions, Phys. Rev. B, 2008, 77(15): 155402 https://doi.org/10.1103/PhysRevB.77.155402
15	M. Strange, I. S. Kristensen, K. S. Thygesen, and K. W. Jacobsen, Benchmark density functional theory calculations for nanoscale conductance, J. Chem. Phys., 2008, 128(11): 114714 https://doi.org/10.1063/1.2839275
16	S. Y. Quek, H. J. Choi, S. G. Louie, and J. B. Neaton, Length dependence of conductance in aromatic single-molecule junctions, Nano Lett., 2009, 9(11): 3949 https://doi.org/10.1021/nl9021336
17	M. A. Reed, C. Zhou, C. J. Muller, T. P. Burgin, and J. M. Tour, Conductance of a molecular junction, Science, 1997, 278(5336): 252 https://doi.org/10.1126/science.278.5336.252
18	Z. Huang, B. Q. Xu, Y. C. Chen, M. Di Ventra, and N. J. Tao, Measurement of current-induced local heating in a single molecule junction, Nano Lett., 2006, 6(6): 1240 https://doi.org/10.1021/nl0608285
19	J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett., 1996, 77(18): 3865 https://doi.org/10.1103/PhysRevLett.77.3865
20	G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B, 1999, 59(3): 1758 https://doi.org/10.1103/PhysRevB.59.1758
21	G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B, 1996, 54(16): 11169 https://doi.org/10.1103/PhysRevB.54.11169
22	J. Taylor, H. Guo, and J. Wang, Ab initio modeling of quantum transport properties of molecular electronic devices, Phys. Rev. B, 2001, 63(24): 245407 https://doi.org/10.1103/PhysRevB.63.245407
23	Z. Ning, Y. Zhu, J. Wang, and H. Guo, Quantitative analysis of nonequilibrium spin injection into molecular tunnel junctions, Phys. Rev. Lett., 2008, 100(5): 056803 https://doi.org/10.1103/PhysRevLett.100.056803
24	Y. Hu, Y. Zhu, H. Gao, and H. Guo, Conductance of an ensemble of molecular wires: A statistical analysis, Phys. Rev. Lett., 2005, 95(15): 156803 https://doi.org/10.1103/PhysRevLett.95.156803
25	M. Kamenetska, M. Koentopp, A. C. Whalley, Y. S. Park, M. L. Steigerwald, C. Nuckolls, M. S. Hybertsen, and L. Venkataraman, Formation and evolution of single-molecule junctions, Phys. Rev. Lett., 2009, 102(12): 126803 https://doi.org/10.1103/PhysRevLett.102.126803
26	C.-C. Kaun and H. Guo, Resistance of alkanethiol molecular wires, Nano Lett., 2003, 3(11): 1521 https://doi.org/10.1021/nl0346023
27	F.-S. Li, W. Zhou, and Q. Guo, Uncovering the hidden gold atoms in a self-assembled monolayer of alkanethiol molecules on Au(111), Phys. Rev. B, 2009, 79(11): 113412 https://doi.org/10.1103/PhysRevB.79.113412
28	I. I. Rze?nicka, J. Lee, P. Maksymovych, and J. T. Yates, Nondissociative chemisorption of short chain alkanethiols on Au(111), J. Phys. Chem. B, 2005, 109(33): 15992 https://doi.org/10.1021/jp058124r
29	J.-G. Zhou and F. Hagelberg, Do Methanethiol adsorbates on the Au(111) surface dissociate? Phys. Rev. Lett., 2006,97(4): 045505 https://doi.org/10.1103/PhysRevLett.97.045505
30	T. Rangel, A. Ferretti, P. E. Trevisanutto, V. Olevano, and G. M. Rignanese, Transport properties of molecular junctions from many-body perturbation theory, Phys. Rev. B, 2011, 84(4): 045426 https://doi.org/10.1103/PhysRevB.84.045426
31	M. Strange, C. Rostgaard, H. H?kkinen, and K. S. Thygesen, Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions, Phys. Rev. B, 2011, 83(11): 115108 https://doi.org/10.1103/PhysRevB.83.115108
32	W. Ji, Z.-Y. Lu, and H.-J. Gao, Multichannel interaction mechanism in a molecule-metal interface, Phys. Rev. B, 2008, 77(11): 113406 https://doi.org/10.1103/PhysRevB.77.113406
33	W. Ji, Z.-Y. Lu, and H. Gao, Electron core-hole interaction and its induced ionic structural relaxation in molecular systems under X-ray irradiation, Phys. Rev. Lett., 2006, 97(24): 246101 https://doi.org/10.1103/PhysRevLett.97.246101
34	Z.-X. Hu, H. Lan, and W. Ji, Role of the dispersion force in modeling the interfacial properties of molecule-metal interfaces: Adsorption of thiophene on copper surfaces, Sci. Rep., 2014, 4: 5036
35	L. Venkataraman, J. E. Klare, C. Nuckolls, M. S. Hybertsen, and M. L. Steigerwald, Dependence of single-molecule junction conductance on molecular conformation, Nature, 2006, 442(7105): 904 https://doi.org/10.1038/nature05037
36	Y. Jiang, Q. Huan, L. Fabris, G. C. Bazan, and W. Ho, Submolecular control, spectroscopy and imaging of bondselective chemistry in single functionalized molecules, Nat. Chem., 2013, 5(1): 36 https://doi.org/10.1038/nchem.1488
37	F. Cheng, W. Ji, L. Leung, Z. Ning, J. C. Polanyi, and C.-G. Wang, How adsorbate alignment leads to selective reaction, ACS Nano, 2014, 8(8): 8669 https://doi.org/10.1021/nn503721h

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