Van der Waals interactions at metal/organic interfaces at the single-molecule level

Nature Materials

Volumn 11, Issue 10, 2012, Pages 872-876

  Aradhya, Sriharsha V ^a   Frei, Michael ^a   Hybertsen, Mark S ^b   Venkataraman, L ^a  

^a Department of Earth and Environmental Sciences   (United States)

^b BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRODES; METALS; MOLECULES; PYRIDINE; SELF ASSEMBLY; SURFACE ROUGHNESS;

DENSITY FUNCTIONAL THEORY SIMULATIONS; DISPERSION INTERACTION; FIRST-PRINCIPLES CALCULATION; QUANTITATIVE CHARACTERIZATION; SINGLE MOLECULE LEVEL; STRUCTURE-FUNCTION RELATION; VAN DER WAALS INTERACTION; VAN DER WAALS INTERACTIONS;

VAN DER WAALS FORCES;

EID: 84866690911     PISSN: 14761122     EISSN: 14764660     Source Type: Journal    
DOI: 10.1038/nmat3403     Document Type: Article

References (30)

1. Norskov, J. K., Bligaard, T., Rossmeisl, J. & Christensen, C. H. Towards the computational design of solid catalysts. Nature Chem. 1, 37-46 (2009).
2. Moth-Poulsen, K. & Bjornholm, T. Molecular electronics with single molecules in solid-state devices. Nature Nanotech. 4, 551-556 (2009).
3. Bartels, L. Tailoring molecular layers at metal surfaces. Nature Chem. 2, 87-95 (2010).
4. Cunha, F. et al. Potential-induced phase transitions in 2, 2'-bipyridine and 4, 4'-bipyridine monolayers on Au(111) studied by in situ scanning tunneling microscopy and atomic force microscopy. Langmuir 12, 6410-6418 (1996).
5. Wandlowski, T., Ataka, K. & Mayer, D. In situ infrared study of 4, 4 '-bipyridine adsorption on thin gold films. Langmuir 18, 4331-4341 (2002).
6. Mercurio, G. et al. Structure and energetics of Azobenzene on Ag(111): Benchmarking semiempirical dispersion correction approaches. Phys. Rev. Lett. 104, 036102 (2010).
7. Tonigold, K. & Gross, A. Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects. J. Chem. Phys. 132, 224701 (2010).
8. Ruiz, V. G., Liu, W., Zojer, E., Scheffler, M. & Tkatchenko, A. Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems. Phys. Rev. Lett. 108, 146103 (2012).
9. Li, G., Tamblyn, I., Cooper, V. R., Gao, H-J. & Neaton, J. B. Molecular adsorption on metal surfaces with van der Waals density functionals. Phys. Rev. B 85, 121409 (2012).
10. Tam, E. S. et al. Single-molecule conductance of pyridine-terminated dithienylethene switch molecules. ACS Nano 5, 5115-5123 (2011).
11. Quek, S. Y. et al. Mechanically controlled binary conductance switching of a single-molecule junction. Nature Nanotech. 4, 230-234 (2009).
12. Hong, W. et al. Single molecular conductance of tolanes: Experimental and theoretical study on the junction evolution dependent on the anchoring group. J. Am. Chem. Soc. 134, 2292-2304 (2011).
13. Rubio-Bollinger, G., Bahn, S. R., Agrait, N., Jacobsen, K. W. & Vieira, S. Mechanical properties and formation mechanisms of a wire of single gold atoms. Phys. Rev. Lett. 87, 026101 (2001).
14. Frei, M., Aradhya, S. V., Koentopp, M., Hybertsen, M. S. & Venkataraman, L. Mechanics and chemistry: Single molecule bond rupture forces correlate with molecular backbone structure. Nano Lett. 11, 1518-1523 (2011).
15. Sorensen, M. R., Brandbyge, M. & Jacobsen, K. W. Mechanical deformation of atomic-scale metallic contacts: Structure and mechanisms. Phys. Rev. B 57, 3283-3294 (1998).
16. Stadler, R., Thygesen, K. & Jacobsen, K. Forces and conductances in a single-molecule bipyridine junction. Phys. Rev. B 72, 241401 (2005).
17. Huang, Z. F., Xu, B. Q., Chen, Y. C., Di Ventra, M. & Tao, N. J. Measurement of current-induced local heating in a single molecule junction. Nano Lett. 6, 1240-1244 (2006).
18. Tsutsui, M., Taniguchi, M. & Kawai, T. Atomistic mechanics and formation mechanism of metal-molecule-metal junctions. Nano Lett. 9, 2433-2439 (2009).
19. Kamenetska, M. et al. Conductance and geometry of pyridine-linked single-molecule junctions. J. Am. Chem. Soc. 132, 6817-6821 (2010).
20. Xu, B. Q., Xiao, X. Y. & Tao, N. J. Measurements of single-molecule electromechanical properties. J. Am. Chem. Soc. 125, 16164-16165 (2003).
21. Yanson, A. I., Bollinger, G. R., van den Brom, H. E., Agrait, N. & van Ruitenbeek, J. M. Formation and manipulation of a metallic wire of single gold atoms. Nature 395, 783-785 (1998).
22. Meisner, J. S. et al. A single-molecule potentiometer. Nano Lett. 11, 1575-1579 (2011).
23. Ohnishi, H., Kondo, Y. & Takayanagi, K. Quantized conductance through individual rows of suspended gold atoms. Nature 395, 780-783 (1998).
24. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27, 1787-1799 (2006).
25. Bilic, A., Reimers, J. R. & Hush, N. S. Adsorption of pyridine on the gold(111) surface: Implications for 'alligator clips' for molecular wires. J. Phys. Chem. B 106, 6740-6747 (2002).
26. Schneebeli, S. T. et al. Single-molecule conductance through multiple π-π-stacked benzene rings determined with direct electrode-to-benzene ring connections. J. Am. Chem. Soc. 133, 2136-2139 (2011).
27. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
28. Kresse, G. & Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).
29. Sławińska, J., Dabrowski, P. & Zasada, I. Doping of graphene by a Au(111) substrate: Calculation strategy within the local density approximation and a semiempirical van der Waals approach. Phys. Rev. B 83, 245429 (2011).
30. Kelkkanen, A. K., Lundqvist, B. I. & Norskov, J. K. Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility. Phys. Rev. B 83, 113401 (2011).