A quantum chemical study from a molecular transport perspective: Ionization and electron attachment energies for species often used to fabricate single-molecule junctions

Faraday Discussions

Volumn 174, Issue , 2014, Pages 37-56

  Bâldea, Ioan ^a,b  

^a UNIVERSITY OF HEIDELBERG   (Germany)

^b INSTITUTE OF SPACE SCIENCES   (Romania)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84907154174     PISSN: 13596640     EISSN: 13645498     Source Type: Journal    
DOI: 10.1039/c4fd00101j     Document Type: Article

References (64)

1. B. Kim, S. H. Choi, X.-Y. Zhu and C. D. Frisbie, J. Am. Chem. Soc., 2011, 133, 19864-19877.
2. K. Baheti, J. A. Malen, P. Doak, P. Reddy, S.-Y. Jang, T. D. Tilley, A. Majumdar and R. A. Segalman, Nano Lett., 2008, 8, 715-719.
3. J. R. Widawsky, P. Darancet, J. B. Neaton and L. Venkataraman, Nano Lett., 2012, 12, 354-358.
4. S. Guo, G. Zhou and N. Tao, Nano Lett., 2013, 13, 4326-4332.
5. J.M. Beebe, B. Kim, J. W. Gadzuk, C. D. Frisbie and J. G. Kushmerick, Phys. Rev. Lett., 2006, 97, 026801.
6. M. Araidai and M. Tsukada, Phys. Rev. B: Condens. Matter Mater. Phys., 2010, 81, 235114.
7. I. Bâldea, Chem. Phys., 2010, 377, 15-20.
8. S. Guo, J. Hihath, I. Diez-Pérez and N. Tao, J. Am. Chem. Soc., 2011, 133, 19189-19197.
9. I. Bâldea, J. Am. Chem. Soc., 2012, 134, 7958-7962.
10. T. K. Tran, K. Smaali, M. Hardouin, Q. Bricaud, M. Oafrain, P. Blanchard, S. Lenfant, S. Godey, J. Roncali and D. Vuillaume, Adv. Mater. , 2013, 25, 427-431.
11. I. Bâldea, Phys. Rev. B: Condens. Matter Mater. Phys., 2012, 85, 035442.
12. I. Bâldea, Chem. Phys. , 2012, 400, 65-71.
13. I. Bâldea, Nanoscale , 2013, 5 , 9222-9230.
14. I. Bâldea, J. Phys. Chem. C, 2013, 117, 25798-25804.
15. I. Bâldea, Electrochem. Commun., 2013, 36, 19-21.
16. H. Song, Y. Kim, Y. H. Jang, H. Jeong, M. A. Reed and T. Lee, Nature, 2009, 462, 1039-1043.
17. H. Song, M. A. Reed and T. Lee, Adv. Mater., 2011, 23, 1583-1608.
18. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys., 1989, 61, 689-746.
19. F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys., 1998, 61, 237-312.
20. T. Shimazaki and K. Yamashita, Int. J. Quantum Chem., 2006, 106, 803-813.
21. L. S. Cederbaum, J. Phys. B: At. Mol. Phys., 1975, 8, 290.
22. W. von Niessen, J. Schirmer and L. S. Cederbaum, Comput. Phys. Rep., 1984, 1, 57-125.
23. J. Schirmer, Phys. Rev. A, 1982, 26, 2395-2416.
24. J. Schirmer, Phys. Rev. A, 1991, 43, 4647-4659.
25. J. F. Stanton and R. J. Bartlett, J. Chem. Phys., 1993, 98, 7029-7039.
26. S. Klaiman, E. V. Gromov and L. S. Cederbaum, J. Phys. Chem. Lett., 2013, 4, 3319-3324.
27. J. M. Schulman, J. W. Moskowitz and C. Hollister, J. Chem. Phys., 1967, 46, 2759-2764.
28. W. J. Hunt and W. A. G. III, Chem. Phys. Lett., 1969, 3, 414-418.
29. T. Shimazaki and K. Yamashita, Int. J. Quantum Chem., 2009, 109, 1834-1840.
30. J. Garza, J. A. Nichols and D. A. Dixon, J. Chem. Phys., 2000, 113, 6029-6034.
31. G. Zhang and C. B. Musgrave, J. Phys. Chem. A, 2007, 111, 1554-1561.
32. C. Herrmann, G. C. Solomon, J. E. Subotnik, V. Mujica and M. A. Ratner, J. Chem. Phys., 2010, 132, 024103.
33. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys., Wiley, New York, 1977, vol. 36, pp. 205-344.
34. Notice that, via the Dyson equation, each term included in the self-energy amounts to include an infinite sub-series of terms in the perturbation expansion.
35. G. D. Mahan, Many-Particle Physics , Plenum Press, New York and London, 2nd edn, 1990.
36. M. Nooijen and R. J. Bartlett, J. Chem. Phys., 1995, 102, 3629-3647.
37. O. Christiansen, H. Koch and P. Jørgensen, Chem. Phys. Lett., 1995, 243, 409-418.
38. J. F. Stanton and J. Gauss, J. Chem. Phys., 1995, 103, 1064-1076.
39. M. Nooijen and J. G. Snijders, J. Chem. Phys., 1995, 102, 1681-1688.
40. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski and D. J. Fox, Gaussian 09, Revision B.01, Gaussian, Inc., Wallingford CT, 2010.
41. see http://www.cfour.de.
42. V. P. Vysotskiy and L. S. Cederbaum, J. Chem. Phys. , 2010, 132 , 044110.
43. F. Aquilante, L. D. Vico, N. Ferre, G. Ghigo, P. A. Malmqvist, P. Neogrady, T. B. Pedersen, M. Pitonak, M. Reiher, B. O. Roos, L. Serrano-Andres, M. Urban, V. Veryazov and R. Lindh, J. Comput. Chem., 2010, 31, 224.
44. I. Bâldea, B. Schimmelpfennig, M. Plaschke, J. Rothe, J. Schirmer, A. Trofimov and T. Fanghänel, J. Electron Spectrosc. Relat. Phenom., 2007, 154, 109-118.
45. J. F. Stanton and J. Gauss, J. Chem. Phys., 1994, 101, 8938-8944.
46. I. Bâldea, Europhys. Lett., 2012, 99, 47002.
47. I. Bâldea, H. Köppel and W. Wenzel, Phys. Chem. Chem. Phys., 2013, 15, 1918-1928.
48. I. Bâldea, J. Phys. Chem. C, 2014, 118, 8676-8684.
49. L. Ould-Moussa, O. Poizat, M. Castellà-Ventura, G. Buntinx and E. Kassab, J. Phys. Chem., 1996, 100, 2072-2082.
50. M. Castellà-Ventura and E. Kassab, J. Raman Spectrosc., 1998, 29, 511-536.
51. M. Strange, C. Rostgaard, H. Häkkinen and K. S. Thygesen, Phys. Rev. B: Condens. Matter Mater. Phys., 2011, 83, 115108.
52. C. D. Spataru, M. S. Hybertsen, S. G. Louie and A. J. Millis, Phys. Rev. B: Condens. Matter Mater. Phys., 2009, 79, 155110.
53. M.-C. Desjonqueres and D. Spanjaard, Concepts in Surface Physics, Springer Verlag, Berlin, Heidelberg, New York, 1996.
54. J. B. Neaton, M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett., 2006, 97, 216405.
55. H. J. Choi, M. L. Cohen and S. G. Louie, Phys. Rev. B: Condens. Matter Mater. Phys., 2007, 76, 155420.
56. A. Sommerfeld and H. Bethe, Handbuch der Physik, Julius-Springer-Verlag, Berlin, 1933, vol. 24(2), p. 446.
57. I. Bâldea and H. Köppel, Phys. Status Solidi B, 2012, 249, 1791-1804.
58. A.-R. Allouche, J. Comput. Chem., 2011, 32, 174-182.
59. I. Bâldea and L. S. Cederbaum, Handbook of Nanophysics, CRC Press, Taylor & Francis, Boca Raton, 2010, vol. 4 (Nanotubes and Nanowires), ch. 42, pp. 1-15.
60. C. D. Zangmeister, S. W. Robey, R. D. van Zee, Y. Yao and J. M. Tour, J. Phys. Chem. B, 2004, 108, 16187-16193.
61. I. Bâldea, H. Köppel, R. Maul and W. Wenzel, J. Chem. Phys., 2010, 133, 014108.
62. L. J. Holleboom and J. G. Snijders, J. Chem. Phys., 1990, 93, 5826-5837.
63. bwgrid, http://www.bw-grid.de.
64. We used the larger 6-311++G(d,p) basis set for this molecule instead of the aug-cc- pVDZ basis set employed in all other cases, merely because it created convergence problems.