Density-functional study of tilt-angle and temperature-dependent conductance in biphenyl dithiol single-molecule junctions

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 15, 2008, Pages

  Pauly, F ^a,b   Viljas, J K ^a,b   Cuevas, J C ^a,b,c   Schön, Gerd ^a,b  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^c UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 42049111255     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.155312     Document Type: Article

References (61)

1. N. J. Tao, Nat. Nanotechnol. NNAABX 1748-3387 10.1038/nnano.2006.130 1, 173 (2006).
2. J. Reichert, R. Ochs, D. Beckmann, H. B. Weber, M. Mayor, and H. v. Löhneysen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.88.176804 88, 176804 (2002).
3. B. Xu and N. J. Tao, Science SCIEAS 0036-8075 10.1126/science.1087481 301, 1221 (2003).
4. Y. Xue and M. A. Ratner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.115407 68, 115407 (2003).
5. Y. Hu, Y. Zhu, H. Gao, and H. Guo, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.156803 95, 156803 (2005).
6. R. B. Pontes, F. D. Novaes, A. Fazzio, and A. J. R. da Silva, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0612495 128, 8996 (2006).
7. R. Stadler, J. Phys.: Conf. Ser. JPCSDZ 1742-6588 10.1088/1742-6596/61/1/ 217 61, 1097 (2007).
8. G. K. Ramachandran, T. J. Hopson, A. M. Rawlett, L. A. Nagahara, A. Primak, and S. M. Lindsay, Science SCIEAS 0036-8075 10.1126/science.1083825 300, 1413 (2003).
9. L. Venkataraman, J. E. Klare, I. W. Tam, C. Nuckolls, M. H. Hybertsen, and M. L. Steigerwald, Nano Lett. NALEFD 1530-6984 10.1021/nl052373+ 6, 458 (2006).
10. J. Ulrich, D. Esrail, W. Pontius, L. Venkataraman, D. Millar, and L. H. Doerrer, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp056455y 110, 2462 (2006).
11. F. Chen, X. Li, J. Hihath, Z. Huang, and N. Tao, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja065864k 128, 15874 (2006).
12. E. Lörtscher, J. W. Cizek, J. Tour, and H Riel, Small SMALBC 1613-6810 10.1002/smll.200600101 2, 973 (2006).
13. Z. J. Donhauser, B. A. Mantooth, K. F. Kelley, L. A. Bumm, J. D. Monnell, J. J. Stapelton, D. W. Price, Jr., A. M. Rawlett, D. L. Allara, J. M. Tour, and P. S. Weiss, Science SCIEAS 0036-8075 10.1126/science.1060294 292, 2303 (2001).
14. A. Troisi and M. A. Ratner, Nano Lett. NALEFD 1530-6984 10.1021/nl0352088 4, 591 (2004).
15. A. W. Ghosh, T. Rakshit, and S. Datta, Nano Lett. NALEFD 1530-6984 10.1021/nl035109u 4, 565 (2004).
16. M. Čížek, M. Thoss, and W. Domcke, Czech. J. Phys. CZLIA6 0011-4626 10.1007/s10582-005-0030-1 55, 189 (2005).
17. W. Haiss, C. Wang, I. Grace, A. S. Batsanov, D. J. Schiffrin, S. J. Higgins, M. R. Bryce, C. J. Lambert, and R. J. Nichols, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1781 5, 995 (2006).
18. D. R. Jones and A. Troisi, J. Biophys. Biochem. Cytol. JBBCAH 0095-9901 111, 14567 (2007).
19. X. D. Cui, A. Primak, X. Zarate, J. Tomfohr, O. F. Sankey, A. L. Moore, T. A. Moore, D. Gust, G. Harris, and S. M. Lindsay, Science SCIEAS 0036-8075 10.1126/science.1064354 294, 571 (2001).
20. R. H. M. Smit, Y. Noat, C. Untiedt, N. D. Lang, M. C. van Hemert, and J. M. van Ruitenbeek, Nature (London) NATUAS 0028-0836 10.1038/nature01103 419, 906 (2002).
21. Z. Li, I. Pobelov, B. Han, T. Wandlowski, A. Błaszczyk, and M. Mayor, Nanotechnology NNOTER 0957-4484 10.1088/0957-4484/18/4/044018 18, 044018 (2007).
22. L. Venkataraman, J. E. Klare, C. Nuckolls, M. S. Hybertsen, and M. L. Steigerwald, Nature (London) NATUAS 0028-0836 10.1038/nature05037 442, 904 (2006).
23. S. Woitellier, J. P. Launay, and C. Joachim, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(89)80193-4 131, 481 (1989).
24. M. P. Samanta, W. Tian, S. Datta, J. I. Henderson, and C. P. Kubiak, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.R7626 53, R7626 (1996).
25. A. Shaporenko, M. Elbing, A. Błaszcyk, C. von Hänsch, M. Mayor, and M. Zharnikov, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp056833z 110, 4307 (2006).
26. F. Pauly, Ph.D. thesis, Institut für Theoretische Festkörperphysik, Universität Karlsruhe, Karlsruhe, 2007
27. F. Pauly, J. K. Viljas, U. Huniar, M. Häfner, S. Wohlthat, J. C. Cuevas, and G. Schön (unpublished).
28. S. Wohlthat, F. Pauly, J. K. Viljas, J. C. Cuevas, and G. Schön, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.075413 76, 075413 (2007).
29. J. K. Viljas, F. Pauly, and J. C. Cuevas, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.033403 76, 033403 (2007).
30. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(89)85118-8 162, 165 (1989).
31. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)00838-U 242, 652 (1995).
32. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463096 97, 2571 (1992).
33. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s002140050244 97, 119 (1997).
34. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
35. J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.8822 33, 8822 (1986).
36. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 0008-4204
37. Y. Q. Xue, S. Datta, and M. A. Ratner, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(02)00446-9 281, 151 (2002).
38. J. K. Viljas, J. C. Cuevas, F. Pauly, and M. Häfner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.245415 72, 245415 (2005).
39. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, Cambridge, 1995).
40. F. Guinea, C. Tejedor, F. Flores, and E. Louis, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.28.4397 28, 4397 (1983).
41. Y. Xue, S. Datta, and M. A. Ratner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1391253 115, 4292 (2001).
42. Y. Xue and M. A. Ratner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.115406 68, 115406 (2003).
43. R. Stadler and K. W. Jacobsen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.161405 74, 161405 (R) (2006).
44. We neglect temperature-dependent changes of the chemical potential since they are negligibly small (Ref.).
45. L. F. Pacios and L. Gómez, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2006.10.119 432, 414 (2006).
46. M. Kondo, T. Tada, and K. Yoshizawa, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp038018u 108, 9143 (2004).
47. J. Clayden, N. Greeves, S. Warren, and P. Wothers, Organic Chemistry (Oxford University Press, Oxford, 2001).
48. L. Venkataraman, Y. S. Park, A. C. Whalley, C. Nuckolls, M. S. Hybertsen, and M. L. Steigerwald, Nano Lett. NALEFD 1530-6984 10.1021/nl062923j 7, 502 (2007).
49. C. M. Finch, S. Sirichantaropass, S. W. Bailey, I. M. Grace, V. M. García-Suárez, and C. J. Lambert, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/02/022203 20, 022203 (2008).
50. F. Pauly, J. K. Viljas, and J. C. Cuevas, arXiv:0709.3588 (unpublished).
51. The smaller tilt-angle intervals for S2 and D2 as compared to that for R2 are chosen to prevent the methyl groups from coming too close to each other. For S2, we rotate the molecule such that each methyl group passes a hydrogen atom, but we avoid tilt angles where the two methyl groups would meet. Accordingly, for D2, φ is restricted even further.
52. Fixing all degrees of freedom, except for the tilt angle φ, most likely leads to an overestimation of rotational energy barriers (Refs.).
53. A. Almenningen, O. Bastiansen, L. Fernholt, B. N. Cyvin, S. J. Cyvin, and S. Samdal, J. Mol. Struct. JMOSB4 0022-2860 10.1016/0022-2860(85)85041-9 128, 59 (1985).
54. S. Arulmozhiraja and T. Fujii, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1418438 115, 10589 (2001).
55. J. C. Sancho-García and J. Cornil, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1774976 121, 3096 (2004).
56. We take the thermal average Ḡ (T) = Gφ (T) φ only over symmetry-nonredundant tilt-angle intervals, in which φ0 of the contacts of Fig. 2 is contained. These intervals are [0°, 90°], [180°, 300°], and [60°, 120°] for R2, S2, and D2, respectively (Fig. 5). The averages in Eqs. 6 7 are performed as discrete sums. We used angle resolutions down to Δφ=0.1° to resolve well the energy minima of Eφ.
57. D. M. Bishop, Group Theory and Chemistry (Dover, New York, 1993).
58. M. Wolfsberg and L. Helmholz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1700580 20, 837 (1952).
59. R. Hoffmann, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1734456 39, 1397 (1963).
60. J. Haasea, R. Janoschek, H. Preussc, and G. Diercksen, J. Mol. Struct. JMOSB4 0022-2860 10.1016/0022-2860(69)80019-0 3, 165 (1969).
61. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Harcourt College, Orlando, 1976).