Many-body dispersion effects in the binding of adsorbates on metal surfaces

Journal of Chemical Physics

Volumn 143, Issue 10, 2015, Pages

  Maurer, Reinhard J ^a   Ruiz, Victor G ^b   Tkatchenko, Alexandre ^b  

^a YALE UNIVERSITY   (United States)

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

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATES; BELT DRIVES; BINDING ENERGY; BINS; DISPERSIONS; GRAPHENE; METALS; MOLECULES; QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

ADSORBATE VIBRATIONS; ADSORPTION ENERGIES; ANISOTROPIC POLARIZABILITY; DISPERSION CORRECTION; EXCHANGE AND CORRELATION EFFECTS; FIRST PRINCIPLES MODELS; QUANTUM CHEMICAL APPROACH; SURFACE INTERACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84935006249     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4922688     Document Type: Article

References (93)

1. L. Kronik and N. Koch, MRS Bull. 35, 417 (2010). 10.1557/mrs2010.578
2. H.-Y. Kim, J. O. Sofo, D. Velegol, M. W. Cole, and A. A. Lucas, J. Chem. Phys. 124, 74504 (2006). 10.1063/1.2170091
3. A. Tkatchenko, L. Romaner, O. Hofmann, E. Zojer, C. Ambrosch-Draxl, and M. Scheffler, MRS Bull. 35, 435 (2010). 10.1557/mrs2010.581
4. A. Tkatchenko, R. DiStasio, R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012). 10.1103/PhysRevLett.108.236402
5. R. A. DiStasio, V. V. Gobre, and A. Tkatchenko, J. Phys.: Condens. Matter 26, 213202 (2014). 10.1088/0953-8984/26/21/213202
6. W. Liu, A. Tkatchenko, and M. Scheffler, Acc. Chem. Res. 47, 3369 (2014). 10.1021/ar500118y
7. M. Rohlfing and T. Bredow, Phys. Rev. Lett. 101, 266106 (2008). 10.1103/PhysRevLett.101.266106
8. L. Schimka, J. Harl, A. Stroppa, A. Grüneis, M. Marsman, F. Mittendorfer, and G. Kresse, Nat. Mater. 9, 741 (2010). 10.1038/nmat2806
9. F. R. Manby, D. Alfè, and M. J. Gillan, Phys. Chem. Chem. Phys. 8, 5178 (2006). 10.1039/b613676a
10. S. J. Nolan, M. J. Gillan, D. Alfè, N. L. Allan, and F. R. Manby, Phys. Rev. B 80, 165109 (2009). 10.1103/PhysRevB.80.165109
11. G. H. Booth, A. Grüneis, G. Kresse, and A. Alavi, Nature 493, 365 (2013). 10.1038/nature11770
12. R. Jones and O. Gunnarson, Rev. Mod. Phys. 61, 689 (1989). 10.1103/RevModPhys.61.689
13. M. Marsman, J. Paier, A. Stroppa, and G. Kresse, J. Phys.: Condens. Matter 20, 064201 (2008). 10.1088/0953-8984/20/6/064201
14. J. P. Perdew, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46.6671
15. R. Bartlett and M. Musia, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291
16. P. Jurecka, J. Cerný, P. Hobza, and D. R. Salahub, J. Comput. Chem. 28, 555 (2007). 10.1002/jcc.20570
17. J. Klimeš and A. Michaelides, J. Chem. Phys. 137, 120901 (2012). 10.1063/1.4754130
18. E. R. McNellis, J. Meyer, and K. Reuter, Phys. Rev. B 80, 205414 (2009). 10.1103/PhysRevB.80.205414
19. W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler, and A. Tkatchenko, Phys. Rev. B 86, 245405 (2012). 10.1103/PhysRevB.86.245405
20. T. Olsen and K. S. Thygesen, Phys. Rev. B 87, 075111 (2013). 10.1103/PhysRevB.87.075111
21. T. Olsen and K. S. Thygesen, Phys. Rev. Lett. 112, 203001 (2014). 10.1103/PhysRevLett.112.203001
22. F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. 61, 237 (1998). 10.1088/0034-4885/61/3/002
23. X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 106, 153003 (2011). 10.1103/PhysRevLett.106.153003
24. F. Caruso, P. Rinke, X. Ren, A. Rubio, and M. Scheffler, Phys. Rev. B 88, 075105 (2013). 10.1103/PhysRevB.88.075105
25. S. Grimme, J. Comput. Chem. 16, 1787 (2006). 10.1002/jcc.20495
26. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
27. A. D. Becke and E. R. Johnson, J. Chem. Phys. 122, 154104 (2005). 10.1063/1.1884601
28. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
29. G. Mercurio, E. R. McNellis, I. Martin, S. Hagen, F. Leyssner, S. Soubatch, J. Meyer, M. Wolf, P. Tegeder, F. S. Tautz, and K. Reuter, Phys. Rev. Lett. 104, 036102 (2010). 10.1103/PhysRevLett.104.036102
30. V. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012). 10.1103/PhysRevLett.108.146103
31. G. Mercurio, R. J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, and F. S. Tautz, Phys. Rev. B 88, 035421 (2013). 10.1103/PhysRevB.88.035421
32. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
33. J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011). 10.1103/PhysRevB.83.195131
34. G. Román-Pérez and J. Soler, Phys. Rev. Lett. 103, 096102 (2009). 10.1103/PhysRevLett.103.096102
35. J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010). 10.1088/0953-8984/22/2/022201
36. G. Li, I. Tamblyn, V. Cooper, H.-J. Gao, and J. Neaton, Phys. Rev. B 85, 121409 (2012). 10.1103/PhysRevB.85.121409
37. K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014). 10.1103/PhysRevB.89.035412
38. K. Berland, C. A. Arter, V. R. Cooper, K. Lee, B. I. Lundqvist, E. Schröder, T. Thonhauser, and P. Hyldgaard, J. Chem. Phys. 140, 18A539 (2014). 10.1063/1.4871731
39. A. Ambrosetti, A. M. Reilly, R. A. DiStasio, Jr., and A. Tkatchenko, J. Chem. Phys. 140, 18A508 (2014). 10.1063/1.4865104
40. R. A. DiStasio, O. A. von Lilienfeld, and A. Tkatchenko, Proc. Natl. Acad. Sci. U. S. A. 109, 14791 (2012). 10.1073/pnas.1208121109
41. A. M. Reilly and A. Tkatchenko, J. Phys. Chem. Lett. 4, 1028 (2013). 10.1021/jz400226x
42. A. Ambrosetti, D. Alfè, R. A. DiStasio, Jr., and A. Tkatchenko, J. Phys. Chem. Lett. 5, 849 (2014). 10.1021/jz402663k
43. D. Bohm and D. Pines, Phys. Rev. 92, 609 (1953). 10.1103/PhysRev.92.609
44. M. Gell-Mann and K. A. Brueckner, Phys. Rev. 106, 364 (1957). 10.1103/PhysRev.106.364
45. D. Lu, H.-V. Nguyen, and G. Galli, J. Chem. Phys. 133, 154110 (2010). 10.1063/1.3494541
46. S. L. Adler, Phys. Rev. 126, 413 (1962). 10.1103/PhysRev.126.413
47. N. Wiser, Phys. Rev. 129, 62 (1963). 10.1103/PhysRev.129.62
48. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
49. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
50. X. Ren, P. Rinke, C. Joas, and M. Scheffler, J. Mater. Sci. 47, 7447 (2012). 10.1007/s10853-012-6570-4
51. A. Jones, J. Crain, V. Sokhan, T. Whitfield, and G. Martyna, Phys. Rev. B 87, 144103 (2013). 10.1103/PhysRevB.87.144103
52. A. G. Donchev, J. Chem. Phys. 125, 074713 (2006). 10.1063/1.2337283
53. M. W. Cole, D. Velegol, H.-Y. Kim, and A. A. Lucas, Mol. Sim. 35, 849 (2009). 10.1080/08927020902929794
54. H. Berthoumieux and A. C. Maggs, Europhys. Lett. 91, 56006 (2010). 10.1209/0295-5075/91/56006
55. A. Tkatchenko, A. Ambrosetti, and R. A. DiStasio, J. Chem. Phys. 138, 074106 (2013). 10.1063/1.4789814
56. V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comput. Phys. Commun. 180, 2175 (2009). 10.1016/j.cpc.2009.06.022
57. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
58. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
59. S. Clark, M. Segall, C. Pickard, P. Hasnip, M. Probert, K. Refson, and M. Payne, Z. Kristallogr. 220, 567 (2005). 10.1524/zkri.220.5.567.65075
60. A. M. Reilly and A. Tkatchenko, J. Chem. Phys. 139, 024705 (2013). 10.1063/1.4812819
61. G. te Velde, F. M. Bickelhaupt, S. J. A. van Gisbergen, C. F. Guerra, E. J. Baerends, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001). 10.1002/jcc.1056
62. A version of the MBD code can be downloaded free of charge from the following URL: http://www.fhi-berlin.mpg.de/~tkatchen/MBD/.
63. A. Tkatchenko, D. Alfè, and K. S. Kim, J. Chem. Theory Comput. 8, 4317 (2012). 10.1021/ct300711r
64. E. Zaremba and W. Kohn, Phys. Rev. B 13, 2270 (1976). 10.1103/PhysRevB.13.2270
65. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
66. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
67. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/physrevb.13.5188
68. K. Glöckler, C. Seidel, A. Soukopp, M. Sokolowski, E. Umbach, M. Bohringer, R. Berndt, and W.-D. Schneider, Surf. Sci. 405, 1 (1998). 10.1016/S0039-6028(97)00888-1
69. N. Stoner, M. Van Hove, S. Tong, and M. Webb, Phys. Rev. Lett. 40, 243 (1978). 10.1103/PhysRevLett.40.243
70. P. Dai, Z. Wu, T. Angot, S.-K. Wang, H. Taub, and S. Ehrlich, Phys. Rev. B 59, 15464 (1999). 10.1103/PhysRevB.59.15464
71. G. McElhiney, H. Papp, and J. Pritchard, Surf. Sci. 54, 617 (1976). 10.1016/0039-6028(76)90209-0
72. R. J. Behm, C. R. Brundle, and K. Wandelt, J. Chem. Phys. 85, 1061 (1986). 10.1063/1.451299
73. K. D. Gibson and S. J. Sibener, J. Chem. Phys. 88, 7862 (1988). 10.1063/1.454300
74. G. Vidali, G. Ihm, H.-Y. Kim, and M. W. Cole, Surf. Sci. Rep. 12, 133 (1991). 10.1016/0167-5729(91)90012-M
75. L. W. Bruch, M. W. Cole, and E. Zaremba, Physical Adsorption: Forces and Phenomena (Clarendon Press, Oxford, 1997).
76. J. L. F. Da Silva, C. Stampfl, and M. Scheffler, Phys. Rev. B 72, 075424 (2005). 10.1103/PhysRevB.72.075424
77. D.-L. Chen, W. A. Al-Saidi, and J. K. Johnson, Phys. Rev. B 84, 241405 (2011). 10.1103/PhysRevB.84.241405
78. D.-L. Chen, W. A. Al-Saidi, and J. K. Johnson, J. Phys.: Condens. Matter 24, 424211 (2012). 10.1088/0953-8984/24/42/424211
79. F. S. Tautz, Prog. Surf. Sci. 82, 479 (2007). 10.1016/j.progsurf.2007.09.001
80. A. Hauschild, R. Temirov, S. Soubatch, O. Bauer, A. Schöll, B. C. C. Cowie, T.-L. Lee, F. S. Tautz, and M. Sokolowski, Phys. Rev. B 81, 125432 (2010). 10.1103/PhysRevB.81.125432
81. G. Mercurio, O. Bauer, M. Willenbockel, N. Fairley, W. Reckien, C. H. Schmitz, B. Fiedler, S. Soubatch, T. Bredow, M. Sokolowski, and F. S. Tautz, Phys. Rev. B 87, 045421 (2013). 10.1103/PhysRevB.87.045421
82. H. Vázquez, Y. J. Dappe, J. Ortega, and F. Flores, J. Chem. Phys. 126, 144703 (2007). 10.1063/1.2717165
83. L. Romaner, D. Nabok, P. Puschnig, E. Zojer, and C. Ambrosch-Draxl, New J. Phys. 11, 053010 (2009). 10.1088/1367-2630/11/5/053010
84. Y. Zou, L. Kilian, A. Schöll, T. Schmidt, R. Fink, and E. Umbach, Surf. Sci. 600, 1240 (2006). 10.1016/j.susc.2005.12.050
85. U. Stahl, D. Gador, A. Soukopp, R. Fink, and E. Umbach, Surf. Sci. 414, 423 (1998). 10.1016/S0039-6028(98)00536-6
86. J. Ziroff, P. Gold, A. Bendounan, F. Forster, and F. Reinert, Surf. Sci. 603, 354 (2009). 10.1016/j.susc.2008.11.019
87. C. Wagner, N. Fournier, F. S. Tautz, and R. Temirov, Phys. Rev. Lett. 109, 076102 (2012). 10.1103/PhysRevLett.109.076102
88. V. V. Gobre and A. Tkatchenko, Nat. Commun. 4, 2341 (2013). 10.1038/ncomms3341
89. I. Lončarić and V. Despoja, Phys. Rev. B 90, 075414 (2014). 10.1103/PhysRevB.90.075414
90. M. Vanin, J. J. Mortensen, A. K. Kelkkanen, J. M. Garcia-Lastra, K. S. Thygesen, and K. W. Jacobsen, Phys. Rev. B 81, 081408 (2010). 10.1103/PhysRevB.81.081408
91. W. Zhu, J. Toulouse, A. Savin, and J. G. Angyán, J. Chem. Phys. 132, 244108 (2010). 10.1063/1.3431616
92. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
93. I. Hamada and M. Otani, Phys. Rev. B 82, 153412 (2010). 10.1103/PhysRevB.82.153412