Simulation of adsorption processes at metallic interfaces: An image charge augmented QM/MM approach

Journal of Chemical Theory and Computation

Volumn 9, Issue 11, 2013, Pages 5086-5097

  Golze, Dorothea ^a   Iannuzzi, Marcella ^a   Nguyen, Manh Thuong ^b   Passerone, Daniele ^c   Hutter, Jürg ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^c SWISS FEDERAL LABORATORIES FOR MATERIALS SCIENCE AND TECHNOLOGY   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84887846631     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct400698y     Document Type: Article

References (71)

1. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227-249
2. Taddei, M. M.; Mendes, T. N. C.; Farina, C. Eur. J. Phys. 2009, 30, 965-972
3. Griffiths, D. J. Introduction to Electrodynamics, 3 rd ed.; Pearson Education: San Francisco, CA, 2008; pp 121-126.
4. Tomba, G.; Stengel, M.; Schneider, W.-D.; Baldereschi, A.; Vita, A. D. ACS Nano 2010, 4, 7545-7551
5. Yokoyama, T.; Takahashi, T.; Shinozaki, K.; Okamoto, M. Phys. Rev. Lett. 2007, 98, 206102
6. Wernersson, E.; Kjellander, R. J. Chem. Phys. 2006, 125, 154702
7. Kantorovich, L. N.; Livshits, A. I.; Stoneham, M. J. Phys.: Condens. Matter 2000, 12, 795-814
8. Bocquet, F.; Nony, L.; Loppacher, C. Phys. Rev. B 2011, 83, 035411
9. Sadeghi, A.; Baratoff, A.; Ghasemi, S. A.; Goedecker, S.; Glatzel, T.; Kawai, S.; Meyer, E. Phys. Rev. B 2012, 86, 075407
10. Finnis, M. W. Surf. Sci. 1991, 241, 61-72
11. Finnis, M. W.; Kaschner, R.; Kruse, C.; Furthmüller, J.; Scheffler, M. J. Phys.: Condens. Matter 1995, 7, 2001-2019
12. Tarmyshov, K. B.; Müller-Plathe, F. J. Chem. Phys. 2007, 126, 074702
13. Iori, F.; Corni, S. J. Comput. Chem. 2008, 29, 1656-1666
14. Iori, F.; Felice, R. D.; Molinari, E.; Corni, S. J. Comput. Chem. 2009, 30, 1465-1476
15. Siepmann, J. I.; Sprik, M. J. Chem. Phys. 1995, 102, 511-524
16. Limmer, D. T.; Willard, A. P.; Madden, P.; Chandler, D. Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 4200-4205
17. Willard, A. P.; Reed, S. K.; Madden, P. A.; Chandler, D. Faraday Discuss. 2009, 141, 423-441
18. Reed, S. K.; Lanning, O. J.; Madden, P. A. J. Chem. Phys. 2007, 126, 084704
19. Merlet, C.; Rotenberg, B.; Madden, P. A.; Taberna, P.-L.; Simon, P.; Gogotsi, Y.; Salanne, M. Nat. Mater. 2012, 11, 306-310
20. Vatamanu, J.; Cao, L.; Borodin, O.; Bedrov, D.; Smith, G. D. J. Phys. Chem. Lett. 2011, 2, 2267-2272
21. Senn, H. M.; Thiel, W. Angew. Chem., Int. Ed. 2009, 48, 1198-1229
22. Guallar, V.; Wallrapp, F. H. Biophys. Chem. 2010, 149, 1-11
23. Hu, H.; Yang, W. Annu. Rev. Phys. Chem. 2008, 59, 573-601
24. Senn, H. M.; Thiel, W. Curr. Opin. Chem. Biol. 2007, 11, 182-187
25. Friesner, R. A.; Guallar, V. Annu. Rev. Phys. Chem. 2005, 56, 389-427
26. Fischer, D.; Curioni, A.; Andreoni, W. Langmuir 2003, 19, 3567-3571
27. Sushko, M. L.; Sushko, P. V.; Abarenkov, I. V.; Shluger, A. L. J. Comput. Chem. 2010, 31, 2955-2966
28. Illingworth, C. J. R.; Gooding, S. R.; Winn, P. J.; Jones, G. A.; Ferenczy, G. G.; Reynolds, C. A. J. Phys. Chem. A 2006, 110, 6487-6497
29. Houjou, H.; Inoue, Y.; Sakurai, M. J. Phys. Chem. B 2001, 105, 867-879
30. Thompson, M. A.; Schenter, G. K. J. Phys. Chem. 1995, 99, 6374-6386
31. Lippert, G.; Hutter, J.; Parrinello, M. Mol. Phys. 1997, 92, 477-488
32. Laino, T.; Mohamed, F.; Laio, A.; Parrinello, M. J. Chem. Theory Comput. 2005, 1, 1176-1184
33. Laino, T.; Mohamed, F.; Laio, A.; Parrinello, M. J. Chem. Theory Comput. 2006, 2, 1370-1378
34. The CP2K developers group, CP2K is freely available from http://www.cp2k.org/ (accessed April 3, 2013).
35. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103-128
36. VandeVondele, J.; Hutter, J. J. Chem. Phys. 2007, 127, 114105
37. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703-1710
38. Hartwigsen, C.; Goedecker, S.; Hutter, J. Phys. Rev. B 1998, 58, 3641-3662
39. Krack, M. Theor. Chem. Acc. 2005, 114, 145-152
40. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
41. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
42. Foiles, S. M.; Baskes, M. I.; Daw, M. S. Phys. Rev. B 1986, 33, 7983-7991
43. LAMMPS, Large-scale Atomic/Molecular Massively Parallel Simulator, http://lammps.sandia.gov/ (accessed April 22, 2012).
44. Rapino, S.; Zerbetto, F. Langmuir 2005, 21, 2512-2518
45. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
46. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566
47. van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem. Rev. 1994, 94, 1873-1885
48. Wannier, G. H. Phys. Rev. 1937, 52, 191-197
49. Marzari, N.; Vanderbilt, D. Phys. Rev. B 1997, 56, 12847-12865
50. Chwee, T. S.; Sullivan, M. B. J. Chem. Phys. 2012, 137, 134703
51. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, 1990; pp 248-351.
52. Tang, W.; Sanville, E.; Henkelman, G. J. Phys.: Condens. Matter 2009, 21, 084204
53. Michaelides, A.; Ranea, V. A.; de Andres, P. L.; King, D. A. Phys. Rev. Lett. 2003, 90, 216102
54. Ogasawara, H.; Brena, B.; Nordlund, D.; Nyberg, M.; Pelmenschikov, A.; Pettersson, L. G. M.; Nilsson, A. Phys. Rev. Lett. 2002, 89, 276102
55. Hodgson, A.; Haq, S. Surf. Sci. Rep. 2009, 64, 381-451
56. Schiros, T.; Andersson, K. J.; Pettersson, L. G. M.; Nilsson, A.; Ogasawara, H. J. Electron Spectrosc. Relat. Phenom. 2010, 177, 85-98
57. Nie, S.; Feibelman, P. J.; Bartelt, N. C.; Thürmer, K. Phys. Rev. Lett. 2010, 105, 026102
58. Feibelman, P. J.; Kimmel, G. A.; Smith, R. S.; Petrik, N. G.; Zubkov, T.; Kay, B. D. J. Chem. Phys. 2011, 134, 204702
59. McLeary, K. S. In Water Encyclopedia. Physical Properties; Lehr, J. H.; Keeley, J., Eds.; John Wiley & Sons, Inc.: New York, 2005.
60. Liu, L.-M.; Krack, M.; Michaelides, A. J. Chem. Phys. 2009, 130, 234702
61. McGrath, M. J.; Siepmann, J. I.; Kuo, I.-F. W.; Mundy, C. J. Mol. Phys. 2007, 105, 1411-1417
62. Cicero, G.; Grossman, J. C.; Schwegler, E.; Gygi, F.; Galli, G. J. Am. Chem. Soc. 2008, 130, 1871-1878
63. Todorova, T.; Seitsonen, A. P.; Hutter, J.; Kuo, I.-F. W.; Mundy, C. J. J. Phys. Chem. B 2006, 110, 3685-3691
64. Tatarkhanov, M.; Ogletree, D. F.; Rose, F.; Mitsui, T.; Fomin, E.; Maier, S.; Rose, M.; Cerdá, J. I.; Salmeron, M. J. Am. Chem. Soc. 2009, 131, 18425-18434
65. Michaelides, A.; Morgenstern, K. Nat. Mater. 2007, 6, 597-601
66. Lin, I.-C.; Seitsonen, A. P.; Tavernelli, I.; Rothlisberger, U. J. Chem. Theory Comput. 2012, 8, 3902-3910
67. Luzar, A.; Chandler, D. Phys. Rev. Lett. 1996, 76, 928-931
68. Luzar, A.; Chandler, D. Nature 1996, 379, 55-57
69. Mark, P.; Nilsson, L. J. Phys. Chem. A 2001, 105, 9954-9960
70. Chatterjee, S.; Debenedetti, P. G.; Stillinger, F. H.; Lynden-Bell, R. M. J. Chem. Phys. 2008, 128, 124511
71. McGrath, M. J.; Siepmann, J. I.; Kuo, I.-F. W.; Mundy, C. J. Mol. Phys. 2006, 104, 3619-3626