Adsorption studies of C6H6 on Cu (111), Ag (111), and Au (111) within dispersion corrected density functional theory

Journal of Chemical Physics

Volumn 137, Issue 13, 2012, Pages

  Chwee, T S ^a   Sullivan, M B ^a  

^a INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION STUDIES; AU(1 1 1 ); CU(1 1 1); EXPERIMENTAL VALUES; LONG RANGE; METAL SUBSTRATE; SURFACE WORK FUNCTIONS;

ADSORPTION; BENZENE; DISPERSIONS; METHOD OF MOMENTS;

DENSITY FUNCTIONAL THEORY;

BENZENE; COPPER; GOLD; SILVER;

ADSORPTION; ARTICLE; CHEMISTRY; QUANTUM THEORY; SURFACE PROPERTY;

ADSORPTION; BENZENE; COPPER; GOLD; QUANTUM THEORY; SILVER; SURFACE PROPERTIES;

EID: 84870159110     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4755993     Document Type: Article

References (97)

1. G. A. Somorjai, Introduction to Surface Chemistry and Catalysis (Wiley, New York, 1994).
2. W. R. Salaneck, S. Stafström, and J. L. Brèdas, Conjugated Polymer Surfaces and Interfaces: Electronic and Chemical Structure of Interfaces for Polymer Light Emitting Diodes (Cambridge University Press, Cambridge, 1996).
3. J. Genzer and K. Efimenko, Science 290, 2130 (2000). 10.1126/science.290. 5499.2130
4. W. R. Salaneck, K. Seki, A. Kahn, and J. J. Pireaux, Conjugated Polymer and Molecular Interfaces (CRC, New York, 2001).
5. X. Guo, M. Myers, S. Xiao, M. Lefenfeld, R. Steiner, G. S. Tulevski, J. Tang, J. Baumert, F. Leibfarth, J. T. Yardley, M. L Steigerwald, P. Kim, and C. Nuckolls, Proc. Natl. Acad. Sci. U.S.A. 103, 1452 (2006). 10.1073/pnas. 0510750103
6. J. C. Scott, J. Vac. Sci. Technol. A 21, 521 (2003). 10.1116/1.1559919
7. N. Koch, ChemPhysChem. 8, 1438 (2007). 10.1002/cphc.200700177
8. A. Schmidt, M. L. Anderson, and N. R. Armstrong, J. Appl. Phys. 78, 5619 (1995). 10.1063/1.359685
9. H. Ishii and K. Seki, IEEE Trans. Electron Devices 44, 1295 (1997). 10.1109/16.605471
10. H. Ishii, K. Sugiyama, E. Ito, and K. Seki, Adv. Mater. 11, 605 (1999). 10.1002/(SICI)1521-4095(199906)11:8%3C605::AID-ADMA605%3E3.0.CO;2-Q
11. A. Kahn, N. Koch, and W. J. Gao, J. Polym. Sci. Part B: Polym. Phys. 41, 2529 (2003). 10.1002/polb.10642
12. R. M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
13. H. Fertig and W. Kohn, Phys. Rev. A 62, 05251 (2000). 10.1103/PhysRevA.62.052511
14. A. Nagy, S. Liu, and L. Bartolloti, J. Chem. Phys. 122, 134107 (2005). 10.1063/1.1871933
15. K. Capelle, C. A. Ullrich, and G. Vignale, Phys. Rev. A 76, 012508 (2007). 10.1103/PhysRevA.76.012508
16. I. Lindgren, Int. J. Quantum Chem., Symp. 5, 411 (1971). 10.1002/qua.560050406
17. J. P. Perdew, Chem. Phys. Lett. 64, 127 (1979). 10.1016/0009-2614(79) 87292-9
18. Y. Li and J. B. Krieger, Phys. Rev. A 41, 1701 (1990). 10.1103/PhysRevA.41.1701
19. B. G. Johnson, C. A. Gonzales, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. 221, 100 (1994). 10.1016/0009-2614(94)87024-1
20. V. Barone, L. Orlandini, and C. Adamo, Chem. Phys. Lett. 231, 295 (1994). 10.1016/0009-2614(94)01238-5
21. R. Meier, Comput. Mater. Sci. 27, 219 (2003). 10.1016/S0927-0256(02) 00448-2
22. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005). 10.1021/jp050536c
23. Y. Zhang, X. Xu, and W. A. Goddard, Proc. Natl. Acad. Sci. U.S.A. 106, 4963 (2009). 10.1073/pnas.0901093106
24. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989). 10.1103/RevModPhys.61.689
25. S. Kristyán and P. Pulay, Chem. Phys. Lett. 229, 175 (1994). 10.1016/0009-2614(94)01027-7
26. J. M. Pérez-Jordá and A. D. Becke, Chem. Phys. Lett. 233, 134 (1995). 10.1016/0009-2614(94)01402-H
27. P. Hobza, J. Sponer, and T. Reschel, J. Comput. Chem. 16, 1315 (1995). 10.1002/jcc.540161102
28. J. M. Pérez-Jordá, E. San-Fabián, and A. J. Pérez-Jiménez, J. Chem. Phys. 110, 1916 (1999). 10.1063/1.477858
29. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. 115, 8748 (2001). 10.1063/1.1412004
30. A. D. Becke, J. Chem. Phys. 122, 064101 (2005). 10.1063/1.1844493
31. E. R. Johnson and A. D. Becke, J. Chem. Phys. 123, 024101 (2005). 10.1063/1.1949201
32. A. D. Becke and E. R. Johnson, J. Chem. Phys. 123, 154101 (2005). 10.1063/1.2065267
33. A. D. Becke and E. R. Johnson, J. Chem. Phys. 122, 154104 (2005). 10.1063/1.1884601
34. E. R. Johnson and A. D. Becke, J. Chem. Phys. 124, 174104 (2006). 10.1063/1.2190220
35. A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 014104 (2006). 10.1063/1.2139668
36. E. R. Johnson and A. D. Becke, J. Chem. Phys. 128, 124105 (2008). 10.1063/1.2894878
37. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
38. G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009). 10.1103/PhysRevLett.103.096102
39. S. D. Chakarova-Kack, E. Schröder, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. Lett. 96, 146107 (2006). 10.1103/PhysRevLett.96.146107
40. A. Puzder, M. Dion, and D. C. Langreth, J. Chem. Phys. 124, 164105 (2006). 10.1063/1.2189229
41. O. A. von Lilienfeld, I. Tavernelli, U. Röthlisberger, and D. Sebastiani, Phys. Rev. Lett. 93, 153004 (2004). 10.1103/PhysRevLett.93.153004
42. Y. Y. Sun, Y. H. Kim, K. Lee, and S. B. Zhang, J. Chem. Phys. 129, 154102 (2008). 10.1063/1.2992078
43. S. Grimme, J. Comput. Chem. 25, 1463 (2004). 10.1002/jcc.20078
44. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
45. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
46. V. G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012). 10.1103/PhysRevLett.108.146103
47. P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008). 10.1103/PhysRevLett.100.053002
48. P. L. Silvestrelli, K. Benyahia, S. Grubisiĉ, F. Ancilotto, and F. Toigo, J. Chem. Phys. 130, 074702 (2009). 10.1063/1.3077288
49. L. Andrinopoulous, N. D. M. Hine, and A. Mostofi, J. Chem. Phys. 135, 154105 (2011). 10.1063/1.3647912
50. K. Tonigold and A. Gro, J. Chem. Phys. 132, 224701 (2010). 10.1063/1.3439691
51. A. K. Kelkkanen, B. I. Lundqvist, and J. K. Norskov, Phys. Rev. B 83, 113401 (2011). 10.1103/PhysRevB.83.113401
52. J. Antony and S. Grimme, Phys. Chem. Chem. Phys. 8, 5287 (2006). 10.1039/b612585a
53. A Tkatchenko and O. A. von Lilienfeld, Phys. Rev. B 78, 045116 (2008). 10.1103/PhysRevB.78.045116
54. O. A. von Lilienfeld and A. Tkatchenko, J. Chem. Phys. 132, 234109 (2010). 10.1063/1.3432765
55. M. C. Tsai and E. L. Muetterties, J. Am. Chem. Soc. 104, 2534 (1982). 10.1021/ja00373a034
56. V. H. Grassian and E. L. Muetterties, J. Phys. Chem. 91, 389 (1987). 10.1021/j100286a028
57. P. M. Blass, S. Akhter, and J. M. White, Surf. Sci. 191, 406 (1987). 10.1016/S0039-6028(87)81187-1
58. X. L. Zhou, M. E. Castro, and J. M. White, Surf. Sci. 238, 215 (1990). 10.1016/0039-6028(90)90079-N
59. K. Weiss, S. Gebert, M. Wün, H. Wadepohl, and C. Wöll, J. Vac. Sci. Technol. A 16, 1017 (1998). 10.1116/1.581225
60. H. Koschel, G. Held, and H. P. Steinruck, Surf. Rev. Lett. 6, 893 (1999). 10.1142/S0218625X99000950
61. D. Syomin, J. Kim, G. Ellison, and E. Koel, J. Phys. Chem. B 105, 8387 (2001). 10.1021/jp012069e
62. P. Han, A. B. Mantooth, E. C. H. Sykes, Z. J. Donhauser, and P. S. Weiss, J. Am. Chem. Soc. 126, 10787 (2004). 10.1021/ja049113z
63. G. Witte, S. Lukas, P. S. Bagus, and C. Wöll, Appl. Phys. Lett. 87, 263502 (2005). 10.1063/1.2151253
64. T. J. Rockey, M. Yang, and H. L. Dai, J. Phys. Chem. B 110, 19973 (2006). 10.1021/jp062225n
65. P. S. Bagus, K. Hermann, and C. Wöll, J. Chem. Phys. 123, 184109 (2005). 10.1063/1.2107647
66. A. Bilić, J. R. Reimers, N. S. Hush, R. C. Hoft, and M. J. Ford, J. Chem. Theory Comput. 2, 1093 (2006). 10.1021/ct050237r
67. R. Caputo, B. P. Prascher, V. Staemmler, P. S. Bagus, and C. Wöll, J. Phys. Chem. A 111, 12778 (2007). 10.1021/jp076339q
68. K. Toyoda, Y. Nakano, I. Hamada, K. Lee, S. Yanagisawa, and Y. Morikawa, Surf. Sci. 603, 2912 (2009). 10.1016/j.susc.2009.07.039
69. J. Wellendorff, A. Kelkkanen, J. J. Mortensen, B. I. Lundqvist, and T. Bligaard, Top. Catal. 53, 378 (2010). 10.1007/s11244-010-9443-6
70. E. Abad, Y. J. Dappe, J. I. Martínez, F. Flores, and J. Ortega, J. Chem. Phys. 134, 044701 (2011). 10.1063/1.3521271
71. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977). 10.1007/BF00549096
72. A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989). 10.1103/PhysRevA.39.3761
73. X. Gonze, G. M. Rignanese, M. Verstraete, J. M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, P. Ghosez, M. Veithen, J. Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D. R. Hamann, and D. C. Allan, Z. Kristallogr. 220, 558 (2005). 10.1524/zkri.220.5.558.65066
74. X. Gonze, B. Amadon, P. M. Anglade, J. M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, P. Ghosez, M. Giantomassi, S. Goedecker, D. R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G. M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah, and J. W. Zwanziger, Comput. Phys. Commun. 180, 2582 (2009). 10.1016/j.cpc.2009.07.007
75. P. E. Blochl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
76. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
77. M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze, Comput. Mater. Sci. 42, 337 (2008). 10.1016/j.commatsci.2007.07.020
78. M. J. S. Dewer, R. C. Haddon, and S. H. Suck, J. Chem. Soc., Chem. Commun. 1974, 611. 10.1039/C39740000611
79. F. Aquilante, L. D. Vico, N. Ferré, G. Ghigo, P. A. Malmqvist, P. Neogrády, T. B. Pedersen, M. Pitonak, M. Reiher, B. O. Roos, L. Serrano-Andrés, M. Urban, V. Veryazov, and R. Lindh, J. Comput. Chem. 31, 224 (2010). 10.1002/jcc.21318
80. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
81. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
82. B. Hammer, L. B. Hansen, and J. K. Norskov, Phys. Rev. B 59, 7413 (1999). 10.1103/PhysRevB.59.7413
83. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998). 10.1103/PhysRevLett.80.890
84. N. Lorente, M. F. G. Hedouin, R. E. Palmer, and M. Persson, Phys. Rev. B 68, 155401 (2003). 10.1103/PhysRevB.68.155401
85. W. K. Chen, M. J. Cao, S. H. Liu, Y. Xu, and J. Q. Li, Chem. Phys. Lett. 407, 414 (2005). 10.1016/j.cplett.2005.03.110
86. W. K. Chen, M. J. Cao, S. H. Liu, C. H. Lu, Y. Xu, and J. Q. Li, Chem. Phys. Lett. 417, 414 (2006). 10.1016/j.cplett.2005.09.141
87. A. Ruzsinszky and J. P. Perdew, J. Phys. Chem. A 109, 11015 (2005). 10.1021/jp053905d
88. A. K. Myers, G. R. Schoofs, and J. B. Benziger, J. Phys. Chem. 91, 2230 (1987). 10.1021/j100293a002
89. W. Huber, P. Zebisch, T. Bornemann, and H.-P. Steinrück, Surf. Sci. 258, 16 (1991). 10.1016/0039-6028(91)90896-Z
90. O. Schaff, V. Fernandez, Ph. Hofmann, K.-M. Schindler, A. Theobald, V. Fritzsche, A. M. Bradshaw, R. Davis, and D. P. Woodruff, Surf. Sci. 348, 89 (1996). 10.1016/0039-6028(95)01078-5
91. G. Held, M. P. Bessent, S. Titmuss, and D. A. King, J. Chem. Phys. 105, 11305 (1996). 10.1063/1.472870
92. Z. Jing and J. L. Whitten, Surf. Sci. 250, 147 (1991). 10.1016/0039-6028(91)90717-7
93. F. Mittendorfer and J. Hafner, Surf. Sci. 472, 133 (2001). 10.1016/S0039-6028(00)00929-8
94. S. Yamagishi, S. J. Jenkins, and D. A. King, J. Chem. Phys. 114, 5765 (2001). 10.1063/1.1353856
95. C. J. Fall, N. Binggeli, and A. Baldereschi, J. Phys.: Condens. Matter 11, 2689 (1999). 10.1088/0953-8984/11/13/006
96. X. Crispin, V. Geskin, A. Crispin, J. Cornil, R. Lazzaroni, W. R. Salaneck, and J. L. Bredas, J. Am. Chem. Soc. 124, 8131 (2002). 10.1021/ja025673r
97. J. Kong, Z. Gan, E. Proynov, M. Freindorf, and T. R. Furlani, Phys. Rev. A 79, 042510 (2009). 10.1103/PhysRevA.79.042510