Orbital views of molecular conductance perturbed by anchor units

Journal of the American Chemical Society

Volumn 133, Issue 15, 2011, Pages 5955-5965

  Tsuji, Yuta ^a   Staykov, Aleksandar ^a   Yoshizawa, Kazunari ^a  

^a KYUSHU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TRANSPORT; FRAGMENT MOLECULAR ORBITAL; FRONTIER ORBITALS; MOLECULAR CONDUCTANCE; MOLECULAR ORBITAL CALCULATIONS; MOLECULAR ORBITAL THEORY; ORBITAL CONTROL; ORBITAL INTERACTION; ORBITALS; SITE-SPECIFIC; SULFUR ATOMS;

AROMATIZATION; ATOMS; BENZENE; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; MOLECULAR MODELING; MOLECULAR ORBITALS; ORGANIC COMPOUNDS; SULFUR; TRANSPORT PROPERTIES;

AROMATIC HYDROCARBONS;

AROMATIC HYDROCARBON; BENZENE; BENZENEDITHIOL; SULFUR; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CHEMICAL REACTION KINETICS; CONDUCTANCE; ELECTRON TRANSPORT; HUCKEL MOLECULAR ORBITAL ANALYSIS; MATHEMATICAL COMPUTING;

EID: 79954491278     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja111021e     Document Type: Article

References (108)

1. Carroll, R. L.; Gorman, C. B. Angew. Chem., Int. Ed. 2002, 41, 4378
2. Nitzan, A.; Ratner, M. A. Sience 2003, 300, 1384
3. In Introducing Molecular Electronics; Cuniberti, G.; Fagas, G.; Richter, K., Eds.; Springer-Verlag: Berlin, Heidelberg, 2005.
4. Salomon, A.; Cahen, D.; Lindsay, S.; Tomfohr, J.; Engelkes, V. B.; Frisbie, C. D. Adv. Mater. 2003, 15, 1881
5. Tao, N. J. Nat. Nanotechnol. 2006, 1, 173
6. Chen, F.; Tao, N. J. Acc. Chem. Res. 2009, 42, 429
7. van der Molen, S. J.; Liljeroth, P. J. Phys.: Condens. Matter 2010, 22, 133001
8. Malen, J. A.; Yee, S. K.; Majumdar, A.; Segalman, R. A. Chem. Phys. Lett. 2010, 491, 109
9. Müllen, K.; Rabe, J. P. Acc. Chem. Res. 2008, 41, 511
10. Matsuda, K.; Irie, M. J. Photochem. Photobiol., C 2004, 5, 169
11. Economou, E. N. Green's Functions in Quantum Physics; Springer: Berlin, 1990.
12. Wang, C.-K.; Fu, Y.; Luo, Y. Phys. Chem. Chem. Phys. 2001, 3, 5017
13. Petrov, E. G.; Hänggi, P. Phys. Rev. Lett. 2001, 86, 2862
14. Hettler, M. H.; Schoeller, H.; Wenzel, W. Europhys. Lett. 2002, 57, 571
15. Paulsson, M.; Datta, S. Phys. Rev. B 2003, 67, 241403
16. Kobayashi, N.; Aono, M.; Tsukada, M. Phys Rev. B 2001, 64, 121402
17. Nara, J.; Geng, W. T.; Kino, H.; Kobayashi, N.; Ohno, T. J. Chem. Phys. 2004, 121, 6485
18. Xue, Y.; Datta, S.; Ratner, M. A. J. Chem. Phys. 2001, 115, 4292
19. Brandbyge, M.; Mozos, J.-L.; Ordejón, P.; Taylor, J.; Stokbro, K. Phys. Rev. B 2002, 65, 165401
20. Stokbro, K.; Taylor, J.; Brandbyge, M.; Mozos, J.-L.; Ordejón, P. Comput. Mater. Sci. 2003, 27, 151
21. Datta, S. Quantum Transport: Atom to Transistor; Cambridge University Press: Cambridge, 2005.
22. In Molecular and Nano Electronics: Analysis, Design and Simulation; Seminario, J. M., Ed.; Elsevier: Amsterdam, 2006; Vol. 17.
23. Stokbro, K. J. Phys.: Condens. Matter 2008, 20, 064216
24. Hsu, L.-Y.; Jin, B.-Y. Chem. Phys. 2009, 355, 177
25. Yoshizawa, K.; Tada, T.; Staykov, A. J. Am. Chem. Soc. 2008, 130, 9406
26. Reed, M. A.; Zhou, C.; Muller, C. J.; Burgin, T. P.; Tour, J. M. Science 1997, 278, 252
27. Dulić, D.; van der Molen, S. J.; Kudernac, T.; Jonkman, H. T.; de Jong, J. J. D.; Bowden, T. N.; van Esch, J.; Feringa, B. L.; van Wees, B. J. Phys. Rev. Lett. 2003, 91, 207402
28. Donhauser, Z. J.; Mantooth, B. A.; Kelly, K. F.; Bumm, L. A.; Monnell, J. D.; Stapleton, J. J.; Price, D. W., Jr.; Rawlett, A. M.; Allara, D. L.; Tour, J. M.; Weiss, P. S. Science 2001, 292, 2303
29. Moth-Poulsen, K.; Patrone, L.; Stuhr-Hansen, N.; Christensen, J. B.; Bourgoin, J.-P.; Bjørnholm, T. Nano Lett. 2005, 5, 783
30. Wold, D. J.; Haag, R.; Rampi, M. A.; Frisbie, C. D. J. Phys. Chem. B 2002, 106, 2813
31. Ishida, T.; Mizutani, W.; Aya, Y.; Ogiso, H.; Sasaki, S.; Tokumoto, H. J. Phys. Chem. B 2002, 106, 5886
32. Holmlin, R. E.; Ismagilov, R. F.; Haag, R.; Mujica, V.; Ratner, M. A.; Rampi, M. A.; Whitesides, G. M. Angew. Chem., Int. Ed. 2001, 40, 2316
33. Holmlin, R. E.; Haag, R.; Chabinyc, M. L.; Ismagilov, R. F.; Cohen, A. E.; Terfort, A.; Rampi, M. A.; Whitesides, G. M. J. Am. Chem. Soc. 2001, 123, 5075
34. Kushmerick, J. G.; Holt, D. B.; Pollack, S. K.; Ratner, M. A.; Yang, J. C.; Schull, T. L.; Naciri, J.; Moore, M. H.; Shashidhar, R. J. Am. Chem. Soc. 2002, 124, 10654
35. Kushmerick, J. G.; Holt, D. B.; Yang, J. C.; Naciri, J.; Moore, M. H.; Shashidhar, R. Phys. Rev. Lett. 2002, 89, 086802
36. Strachan, D. R.; Smith, D. E.; Johnston, D. E.; Park, T.-H.; Therien, M. J.; Bonnell, D. A.; Johnson, A. T. Appl. Phys. Lett. 2005, 86, 043109
37. Osorio, E. A.; O'Neill, K.; Wegewijs, M.; Stuhr-Hansen, N.; Paaske, J.; Bjørnholm, T.; van der Zant, H. S. J. Nano Lett. 2007, 7, 3336
38. Bratkovsky, A. M.; Kornilovitch, P. E. Phys. Rev. B. 2003, 67, 115307
39. Nara, J.; Kino, H.; Kobayashi, N.; Tsukada, M.; Ohno, T. Thin Solid Films 2003, 438-439, 221
40. Dulić, D.; Tuukkanen, S.; Chung, C. L.; Isambert, A.; Lavie, P.; Filoramo, A. Nanotechnology 2009, 20, 115502
41. Tsutsui, M.; Taniguchi, M.; Kawai, T. J. Am. Chem. Soc. 2009, 131, 10552
42. Kiguchi, M.; Murakoshi, K. Thin Solid Films 2009, 518, 466
43. Xu, B. Q.; Tao, N. J. Science 2003, 301, 1221
44. Xiao, X. Y.; Xu, B. Q.; Tao, N. J. Nano Lett. 2004, 4, 267
45. Xu, B. Q.; Xiao, X. Y.; Tao, N. J. J. Am. Chem. Soc. 2003, 125, 16164
46. Huang, Z. F.; Xu, B. Q.; Chen, Y. C.; Di Ventra, M.; Tao, N. J. Nano Lett. 2006, 6, 1240
47. Song, H.; Kim, Y.; Jang, Y. H.; Jeong, H.; Reed, M. A.; Lee, T. Nature 2009, 462, 1039
48. Stokbro, K. J. Phys. Chem. C 2010, 114, 20461
49. Tada, T.; Yoshizawa, K. ChemPhysChem 2002, 3, 1035
50. Tada, T.; Yoshizawa, K. J. Phys. Chem. B 2003, 107, 8789
51. Tada, T.; Yoshizawa, K. J. Phys. Chem. B 2004, 108, 7565
52. Tsuji., Y.; Staykov, A.; Yoshizawa, K. Thin Solid Films 2009, 518, 444
53. Tsuji., Y.; Staykov, A.; Yoshizawa, K. J. Phys. Chem. C 2009, 113, 21477
54. Li, X.; Staykov, A.; Yoshizawa, K. J. Phys. Chem. C 2010, 114, 9997
55. Dewar, M. J. S. The Molecular Orbital Theory of Organic Chemistry; McGraw-Hill: New York, 1969.
56. Kondo, M.; Tada, T.; Yoshizawa, K. J. Phys. Chem. A 2004, 108, 9143
57. Tada, T.; Nozaki, D.; Kondo, M.; Hamayama, S.; Yoshizawa, K. J. Am. Chem. Soc. 2004, 126, 14182
58. Caroli, C.; Combescot, R.; Nozieres, P.; Saint-James, D. J. Phys. C 1971, 4, 916
59. Combescot, R. J. Phys. C 1971, 4, 2611
60. Priyadarshy, S.; Skourtis, S. S.; Risser, S. M.; Beratan, D. N. J. Chem. Phys. 1996, 104, 9473
61. Beebe, J. M.; Engelkes, V. B.; Miller, L. L.; Frisbie, C. D. J. Am. Chem. Soc. 2002, 124, 11268
62. Kiguchi, M.; Miura, S.; Hara, K.; Sawamura, M.; Murakoshi, K. Appl. Phys. Lett. 2006, 89, 213104
63. Patrone, L.; Palacin, S.; Bourgoin, J. P. Appl. Surf. Sci. 2003, 212-213, 446
64. Patrone, L.; Palacin, S.; Charlier, J.; Armand, F.; Bourgoin, J. P.; Tang, H.; Gauthier, S. Phys. Rev. Lett. 2003, 91, 096802
65. Chen, F.; Li, X.; Hihath, J.; Huang, Z.; Tao, N. J. Am. Chem. Soc. 2006, 128, 15874
66. Park, Y. S.; Whalley, A. C.; Kamenetska, M.; Steigerwald, M. L.; Hybertsen, M. S.; Nuckolls, C.; Venkataraman, L. J. Am. Chem. Soc. 2007, 129, 15768
67. Quek, S. Y.; Venkataraman, L.; Choi, H. J.; Louie, S. G.; Hybertsen, M. S.; Neaton, J. B. Nano Lett. 2007, 7, 3477
68. Kiguchi, M.; Miura, S.; Hara, K.; Sawamura, M.; Murakoshi, K. Appl. Phys. Lett. 2007, 91, 053110
69. Martin, C. A.; Ding, D.; Sørensen, J. K.; Bjørnholm, T.; van Ruitenbeek, J. M.; van der Zant, H. S. J. J. Am. Chem. Soc. 2008, 130, 13198
70. Streitwieser, A., Jr. Molecular Orbital Theory for Organic Chemists; John Wiley & Sons: New York, 1961.
71. Metzger, J.; Pullman, A. Compt. Rend. 1948, 226, 1613
72. Longuet-Higgins, H. C. Trans. Faraday Soc. 1949, 45, 173
73. Nagakura, S.; Hosoya, T. Bull. Chem. Soc. Jpn. 1952, 25, 179
74. Kreevoy, M. M. J. Am. Chem. Soc. 1958, 80, 5543
75. Pullman, B.; Pullman, A. Rev. Mod. Phys. 1960, 32, 428
76. Wolfsberg, M.; Helmholz, L. J. Chem. Phys. 1952, 20, 837
77. Hoffmann, R. J. Chem. Phys. 1963, 39, 1397
78. Albright, T. A.; Burdett, J. K.; Whangbo, M.-H. Orbital Interactions in Chemistry; Wiley: New York, 1985.
79. Yoshizawa, K.; Yahara, K.; Tanaka, K.; Yamabe, T. J. Phys. Chem. B 1998, 102, 498
80. Landrum, G. YAeHMOP (Yet Another Extended Hückel Molecular Orbital Package); Cornell University: Ithaca, NY, 1995.
81. Frisch, M. J.; Gaussian 03, revision B.03; Gaussian, Inc.: Wallingford, CT, 2004.
82. Becke, A. J. Chem. Phys. 1993, 98, 5648
83. Lee, C.; Yang, W.; Parr, R. Phys. Rev. B 1988, 37, 785
84. Vosko, S.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200
85. Krishnan, R.; Binkley, J.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650
86. Hay, P.; Wadt, W. J. Chem. Phys. 1985, 82, 270
87. Yin, X.; Li, Y.; Zhang, Y.; Li, P.; Zhao, J. Chem. Phys. Lett. 2006, 422, 111
88. Li, Y.; Zhao, J.; Yin, X.; Yin, G. J. Phys. Chem. A 2006, 110, 11130
89. ATK, version 2008.10; QuantumWise: Copenhagen, Denmark, 2008; www.quantumwise.com.
90. Grönbeck, H.; Curioni, A.; Andreoni, W. J. Am. Chem. Soc. 2000, 122, 3839
91. Tachibana, M.; Yoshizawa, K.; Ogawa, A.; Fujimoto, H.; Hoffmann, R. J. Phys. Chem. B 2002, 106, 12727
92. Bauschlicher, C. W.; Ricca, A. Chem. Phys. Lett. 2003, 367, 90
93. Nara, J.; Higai, S.; Morikawa, Y.; Ohno, T. J. Chem. Phys. 2004, 120, 6705
94. Cometto, F.; Paredes-Olivera, P.; Macagno, V.; Patrito, E. J. Phys. Chem. B 2005, 109, 21737
95. Yaliraki, S. N.; Kemp, M.; Ratner, M. A. J. Am. Chem. Soc. 1999, 121, 3428
96. Perdew, J.; Zunger, A. Phys. Rev. B 1981, 23, 5048
97. Longuet-Higgins, H. C. J. Chem. Phys. 1950, 18, 265
98. Itoh, K. Pure Appl. Chem. 1978, 50, 1251
99. Kato, S.; Morokuma, K.; Feller, D.; Davidson, E. R.; Borden, W. T. J. Am. Chem. Soc. 1983, 105, 1791
100. Fort, R. C.; Getty, S. J.; Hrovat, D. A.; Lahti, P. M.; Borden, W. T. J. Am. Chem. Soc. 1992, 114, 7549
101. Ovchinnikov, A. A. Theoret. Chim. Acta 1978, 47, 297
102. Maiti, S. K. Phys. Lett. A 2007, 366, 114
103. Solomon, G. C.; Andrews, D. Q.; Hansen, T.; Goldsmith, R. H.; Wasielewski, M. R.; Van Duyne, R. P.; Ratner, M. A. J. Chem. Phys. 2008, 129, 054701
104. Ke, S.-H.; Yang, W.; Baranger, H. U. Nano Lett. 2008, 8, 3257
105. Liu, H.; Ni, W.; Zhao, J.; Wang, N.; Guo, Y.; Taketsugu, T.; Kiguchi, M.; Murakoshi, K. J. Chem. Phys. 2009, 130, 244501
106. Hansen, T.; Solomon, G. C.; Andrews, D. Q.; Ratner, M. A. J. Chem. Phys. 2009, 131, 194704
107. Staykov, A.; Nozaki, D.; Yoshizawa, K. J. Phys. Chem. C 2007, 111, 11699
108. Stowasser, R.; Hoffmann, R. J. Am. Chem. Soc. 1999, 121, 3414