Exploring local currents in molecular junctions

Nature Chemistry

Volumn 2, Issue 3, 2010, Pages 223-228

  Solomon, Gemma C ^a   Herrmann, Carmen ^a   Hansen, Thorsten ^a   Mujica, Vladimiro ^a   Ratner, Mark A ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GOLD; ORGANIC COMPOUND;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRIC CONDUCTIVITY; ELECTRODE; ELECTRON TRANSPORT; SURFACE PROPERTY;

ELECTRIC CONDUCTIVITY; ELECTRODES; ELECTRON TRANSPORT; GOLD; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANIC CHEMICALS; SURFACE PROPERTIES;

EID: 77649099640     PISSN: 17554330     EISSN: 17554349     Source Type: Journal    
DOI: 10.1038/nchem.546     Document Type: Article

References (55)

1. Bader, R. F. W. Atoms in Molecules: A Quantum Theory (Oxford Univ. Press, 1994).
2. L̈wdin, P.-O. On the non-orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals. J. Chem. Phys. 18, 365-375 (1950).
3. Mulliken, R. S. Electronic population analysis on lcao-mo molecular wave functions. i. J. Chem. Phys. 23, 1833-1840 (1955).
4. Bachrach, S. M. Population analysis and electron densities from quantum mechanics. Rev. Comput. Chem. 5, 171-227 (1994).
5. Clark, A. E. & Davidson, E. R. Local spin. J. Chem. Phys. 115, 7382-7392 (2001).
6. Clark, A. E. & Davidson, E. R. Population analyses that utilize projection operators. Int. J. Quantum Chem 93, 384-394 (2003).
7. Herrmann, C., Reiher, M. & Hess, B. A. Comparative analysis of local spin definitions. J. Chem. Phys. 122, 034102-034110 (2005).
8. Mayer, I. Local spins: An alternative treatment for single determinant wave functions. Chem. Phys. Lett. 440, 357-359 (2007).
9. Beratan, D. N., Betts, J. N. & Onuchic, J. N. Protein electron transfer rates set by the bridging secondary and tertiary structure. Science 252, 1285-1288 (1991).
10. Naleway, C. A., Curtiss, L. A. & Miller, J. R. Superexchange-pathway model for long-distance electronic couplings. J. Phys. Chem. 95(22), 8434-8437 (1991).
11. Liang, C. & Newton, M. D. Ab initio studies of electron transfer: pathway analysis of effective transfer integrals. J. Phys. Chem. 96(7), 2855-2866 (1992).
12. Liang, C. & Newton, M. D. Ab initio studies of electron transfer. 2. Pathway analysis for homologous organic spacers. J. Phys. Chem. 97, 3199-3211 (1993).
13. Stuchebrukhov, A. A. Tunneling currents in electron transfer reactions in proteins. J. Chem. Phys. 104, 8424-8432 (1996).
14. Stuchebrukhov, A. A. Tunneling currents in electron transfer reaction in proteins. II. Calculation of electronic superexchange matrix element and tunneling currents using nonorthogonal basis sets. J. Chem. Phys. 105, 10819-10829 (1996).
15. Stuchebrukhov, A. A. Tunneling currents in proteins: Nonorthogonal atomic basis sets and mulliken population analysis. J. Chem. Phys. 107, 6495-6498 (1997).
16. Daizadeh, I., Guo, J.-X. & Stuchebrukhov, A. Vortex structure of the tunneling flow in long-range electron transfer reactions. J. Chem. Phys. 110, 8865-8868 (1999).
17. Prytkova, T. R., Kurnikov, I. V. & Beratan, D. N. Coupling coherence distinguishes structure sensitivity in protein electron transfer. Science 315, 622-625 (2007).
18. Hoffmann, R. Interaction of orbitals through space and through bonds. Acc. Chem. Res. 4, 1-9 (1971).
19. Kurlancheek, W. & Cave, R. J. Tunneling through weak interactions: Comparison of through-space-, H-bond-, and through-bond-mediated tunneling. J. Phys. Chem. A 110, 14018-14028 (2006).
20. Datta, S. Quantum Transport: Atom to Transistor (Cambridge Univ. Press, 2005).
21. Sai, N., Bushong, N., Hatcher, R. & Di Ventra, M. Microscopic current dynamics in nanoscale junctions. Phys. Rev. B 75, 115410-115418 (2007).
22. Ernzerhof, M. et al. Electron transmission through aromatic molecules. Journal of Chemical Theory and Computation 2, 1291-1297 (2006).
23. Pecchia, A. & Di Carlo, A. Atomistic theory of transport in organic and inorganic nanostructures. Rep. Prog. Phys. 67, 1497-1561 (2004).
24. Todorov, T. N. Tight-binding simulation of current-carrying nanostructures. J. Phys. Condens. Matter 14, 3049-3084 (2002).
25. Sautet, P. & Joachim, C. Electronic interference produced by a benzene embedded in a polyacetylene chain. Chem. Phys. Lett. 153, 511-516 (1988).
26. Patoux, C. et al. Topological effects on intramolecular electron transfer via quantum interference. Inorg. Chem. 36, 5037-5049 (1997).
27. Yaliraki, S. N. & Ratner, M. A. Interplay of topology and chemical stability on the electronic transport of molecular junctions. Ann. NY Acad. Sci. 960 (Molecular Electronics II), 153-162 (2002).
28. Hettler, M. H., Wenzel, W., Wegewijs, M. R. & Schoeller, H. Current collapse in tunneling transport through benzene. Phys. Rev. Lett. 90, 076805 (2003).
29. Stadler, R., Ami, S., Joachim, C. & Forshaw, M. Integrating logic functions inside a single molecule. Nanotechnology 15, S115-S121 (2004).
30. Walter, D., Neuhauser, D. & Baer, R. Quantum interference in polycyclic hydrocarbon molecular wires. Chem. Phys. 299, 139-145 (2004).
31. Cardamone, D. M., Stafford, C. A. & Mazumdar, S. Controlling quantum transport through a single molecule. Nano Lett. 6, 2422-2426 (2006).
32. Stafford, C. A., Cardamone, D. M. & Mazumdar, S. The quantum interference effect transistor. Nanotechnology 18, 424014 (2007).
33. Ke, S.-H., Yang, W. & Baranger, H. U. Quantum-interference-controlled molecular electronics. Nano Lett. 8, 3257-3261 (2008).
34. Solomon, G. C., Andrews, D. Q., Van Duyne, R. P. & Ratner, M. A. Electron transport through conjugated molecules: When the p system only tells part of the story. ChemPhysChem 10, 257-264 (2009).
35. Mayor, M. et al. Electric current through a molecular rod-relevance of the position of the anchor groups. Angew. Chem. Int. Ed. 42, 5834-5838 (2003).
36. Hansen, T., Solomon, G. C., Andrews, D. Q. & Ratner, M. A. Interfering pathways in benzene: An analytical treatment. J. Chem. Phys. 131, 194704-194712 (2009).
37. Solomon, G. C. et al. Quantum interference in acyclic systems: Conductance of cross-conjugated molecules. J. Am. Chem. Soc. 130, 17301-17308 (2008).
38. Schepers, T. & Michl, J. Optimized ladder C and ladder H models for sigma conjugation: chain segmentation in polysilanes. J. Phys. Org. Chem. 15, 490-498 (2002).
39. George, C. B., Ratner, M. A. & Lambert, J. B. Strong conductance variation in conformationally constrained oligosilane tunnel junctions. J. Phys. Chem. A 113, 3876-3880 (2009).
40. Li, C. et al. Charge transport in single Au-alkanedithiol-Au junctions: Coordination geometries and conformational degrees of freedom. J. Am. Chem. Soc. 130, 318-326 (2008).
41. Fujihira, M., Suzuki, M., Fujii, S. & Nishikawa, A. Currents through single molecular junction of Au/hexanedithiolate/Au measured by repeated formation of break junction in STM under HUV: Effects of conformational change in an alkylene chain from gauche to trans and binding sites of thiolates on gold. PCCP 8, 3876-3884 (2006).
42. Li, X. L. et al. Conductance of single alkanedithiols: Conduction mechanism and effect of molecule-electrode contacts. J. Am. Chem. Soc. 128, 2135-2141 (2006).
43. Lee, H. W. Generic transmission zeros and in-phase resonances in time-reversal symmetric single channel transport. Phys. Rev. Lett. 82, 2358 (1999).
44. Solomon, G. C. et al. Understanding quantum interference in coherent molecular conduction. J. Chem. Phys. 129, 054701-054708 (2008).
45. Andrews, D. Q. et al. Quantum interference: The structural dependence of electron transmission through model systems and cross-conjugated molecules. J. Phys. Chem. C 112, 16991-16998 (2008).
46. Andrews, D. Q., Solomon, G. C., Van Duyne, R. P. & Ratner, M. A. Single molecule electronics: Increasing dynamic range and switching speed using crossconjugated species. J. Am. Chem. Soc. 130, 17309-17319 (2008).
47. Skourtis, S. S. et al. Chiral control of electron transmission through molecules. Phys. Rev. Lett. 101, 238103-238104 (2008).
48. Yeganeh, S., Ratner, M. A., Medina, E. & Mujica, V. Chiral electron transport: Scattering through helical potentials. J. Chem. Phys. 131, 014707-014709 (2009).
49. Shao, Y. et al. Advances in methods and algorithms in a modern quantum chemistry program package. PCCP 8, 3172-3191 (2006).
50. Bilic, A., Reimers, J. R. & Hush, N. S. The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: Implications for density-functional calculations of molecular-electronic conduction. J. Chem. Phys. 122, 094708-094715 (2005).
51. Elstner, M. et al. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Phys. Rev. B 58, 7260-7268 (1998).
52. Frauenheim, T. et al. A self-consistent charge density-functional based tightbinding method for predictive materials simulations in physics, chemistry and biology. Phys. Status Solidi B 217, 41-62 (2000).
53. Frauenheim, T. et al. Atomistic simulations of complex materials: ground-state and excited-state properties. J. Phys. Condens. Matter 14, 3015-3047 (2002).
54. Porezag, D. et al. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon. Phys. Rev. B 51, 12947-12957 (1995).
55. Solomon, G. C. et al. The symmetry of single-molecule conduction. J. Chem. Phys. 125, 184702-184705 (2006).