Stabilizing a molecular switch at solid surfaces: A density functional theory study of azobenzene on Cu(111), Ag(111), and Au(111)

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 3, 2009, Pages

  McNellis, Erik ^a   Meyer, Jörg ^a   Baghi, Abbas Dehghan ^a   Reuter, Karsten ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 69549095898     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.035414     Document Type: Article

References (47)

1. See, e.g., M. Wolf and F. von Oppen, Special Issue: "Elementary Processes in Molecular Switches at Surfaces", Appl. Phys. A 93, (2008).
2. H. Rau, in Photochromism: Molecules and Systems, edited by, H. Durr, and, H. Bouas-Laurent, (Elsevier, Amsterdam 1990).
3. G. Pace, V. Ferri, C. Grave, M. Elbing, C. von Hänisch, M. Zharnikov, M. Mayor, M. A. Rampi, and P. Samori, Proc. Natl. Acad. Sci. U.S.A. 104, 9937 (2007). 10.1073/pnas.0703748104
4. R. Schmidt, E. McNellis, W. Freyer, D. Brete, T. Giessel, C. Gahl, K. Reuter, and M. Weinelt, Appl. Phys. A 93, 267 (2008). 10.1007/s00339-008-4829-z
5. B.-Y. Choi, S.-J. Kahng, S. Kim, H. Kim, H. W. Kim, Y. J. Song, J. Ihm, and Y. Kuk, Phys. Rev. Lett. 96, 156106 (2006). 10.1103/PhysRevLett.96.156106
6. M. J. Comstock, N. Levy, A. Kirakosian, J. Cho, F. Lauterwasser, J. H. Harvey, D. A. Strubbe, J. M. J. Frechet, D. Trauner, S. G. Louie, and M. F. Crommie, Phys. Rev. Lett. 99, 038301 (2007). 10.1103/PhysRevLett.99.038301
7. S. Hagen, F. Leyssner, D. Nandi, M. Wolf, and P. Tegeder, Chem. Phys. Lett. 444, 85 (2007). 10.1016/j.cplett.2007.07.005
8. P. Tegeder, S. Hagen, F. Leyssner, M. V. Peters, S. Hecht, T. Klamroth, P. Saalfrank, and M. Wolf, Appl. Phys. A 88, 465 (2007). 10.1007/s00339-007- 4047-0
9. G. Kresse, A. Gil, and P. Sautet, Phys. Rev. B 68, 073401 (2003). 10.1103/PhysRevB.68.073401
10. S. E. Mason, I. Grinberg, and A. M. Rappe, Phys. Rev. B 69, 161401 (R) (2004). 10.1103/PhysRevB.69.161401
11. Q. M. Hu, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 98, 176103 (2007). 10.1103/PhysRevLett.98.176103
12. A. Stroppa and G. Kresse, New J. Phys. 10, 063020 (2008). 10.1088/1367-2630/10/6/063020
13. S. Sharifzadeh, P. Huang, and E. A. Carter, J. Phys. Chem. C 112, 4649 (2008). 10.1021/jp710890a
14. A. Hauschild, K. Karki, B. C. C. Cowie, M. Rohlfing, F. S. Tautz, and M. Sokolowski, Phys. Rev. Lett. 95, 209602 (2005). 10.1103/PhysRevLett.95.209602
15. F. Ortmann, W. G. Schmidt, and F. Bechstedt, Phys. Rev. Lett. 95, 186101 (2005). 10.1103/PhysRevLett.95.186101
16. N. Atodiresei, V. Caciuc, J.-H. Franke, and S. Blügel, Phys. Rev. B 78, 045411 (2008). 10.1103/PhysRevB.78.045411
17. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
18. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
19. F. Ortmann, F. Bechstedt, and W. G. Schmidt, Phys. Rev. B 73, 205101 (2006). 10.1103/PhysRevB.73.205101
20. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
21. E. McNellis, J. Meyer, and K. Reuter, Phys. Rev. B (to be published).
22. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
23. S. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. 220, 567 (2005). 10.1524/zkri.220.5. 567.65075
24. E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, NWCHEM, a computational chemistry package for parallel computers, version 5.1, Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.
25. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). 10.1063/1.467146
26. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
27. A. Kirakosian, M. J. Comstock, J. Cho, and M. F. Crommie, Phys. Rev. B 71, 113409 (2005). 10.1103/PhysRevB.71.113409
28. B. G. Pfrommer, M. Côté, S. G. Louie, and M. L. Cohen, J. Comput. Phys. 131, 233 (1997). 10.1006/jcph.1996.5612
29. H. Monkhorst and J. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
30. N. Lorente and M. Persson, Faraday Discuss. 117, 277 (2000). 10.1039/b002826f
31. H. Fliegl, A. Köhn, C. Hättig, and R. Ahlrichs, J. Am. Chem. Soc. 125, 9821 (2003). 10.1021/ja034433o
32. A. Mostad and C. Rømming, Acta Chem. Scand. (1947-1973) 25, 3561 (1971). 10.3891/acta.chem.scand.25-3561
33. J. A. Bouwstra, A. Schouten, and J. Kroon, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 39, 1121 (1983). 10.1107/S0108270183007611
34. F. W. Schulze, H. J. Petrick, H. K. Cammenga, and H. Klinge, Z. Phys. Chem. Neue Fol. 107, 1 (1977).
35. A. J. Cohen, P. Mori-Sanchez, and W. Yang, Science 321, 792 (2008). 10.1126/science.1158722
36. N. Henningsen, K. J. Franke, I. F. Torrente, G. Schulze, B. Priewisch, K. Rück-Braun, J. Dokic, T. Klamroth, P. Saalfrank, and J. I. Pascual, J. Phys. Chem. C 111, 14843 (2007). 10.1021/jp0741861
37. S. E. Paramonov, N. P. Kuzmina, and S. I. Troyanov, Polyhedron 22, 837 (2003). 10.1016/S0277-5387(03)00011-1
38. M. J. Comstock, J. Cho, A. Kirakosian, and M. F. Crommie, Phys. Rev. B 72, 153414 (2005). 10.1103/PhysRevB.72.153414
39. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
40. D. J. Szalda, T. J. Kistenmacher, and L. G. Marzilli, J. Am. Chem. Soc. 98, 8371 (1976). 10.1021/ja00442a010
41. N. Henningsen, R. Rurali, K. J. Franke, I. Fernández-Torrente, and J. I. Pascual, Appl. Phys. A 93, 241 (2008). 10.1007/s00339-008-4840-4
42. V. De Renzi, R. Rousseau, D. Marchetto, R. Biagi, S. Scandolo, and U. del Pennino, Phys. Rev. Lett. 95, 046804 (2005). 10.1103/PhysRevLett.95.046804
43. M. Scheffler and C. Stampfl, in Theory of Adsorption on Metal Substrates, Handbook of Surface Science: Electronic Structure Vol. 2, edited by, K. Horn, and, M. Scheffler, (Elsevier, Amsterdam, 2000).
44. J. L. F. Da Silva, C. Stampfl, and M. Scheffler, Phys. Rev. Lett. 90, 066104 (2003) 10.1103/PhysRevLett.90.066104
45. J. L. F. Da Silva, C. Stampfl, and M. Scheffler, Phys. Rev. B 72, 075424 (2005). 10.1103/PhysRevB.72.075424
46. S. Hagen, P. Kate, F. Leyssner, D. Nandi, M. Wolf, and P. Tegeder, J. Chem. Phys. 129, 164102 (2008). 10.1063/1.2997343
47. G. Füchsel, T. Klamroth, J. Dokic, and P. Saalfrank, J. Phys. Chem. B 110, 16337 (2006). 10.1021/jp060969v