DFT study of interaction of azoles with Cu(111) and Al(111) surfaces: Role of azole nitrogen atoms and dipole-dipole interactions

Journal of Physical Chemistry C

Volumn 115, Issue 49, 2011, Pages 24189-24197

  Kovačević, Nataša ^a   Kokalj, Anton ^a  

^a JO EF STEFAN INSTITUTE   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; BRIDGE SITES; CHEMICAL HARDNESS; CU(1 1 1); DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT STUDY; DIPOLE DIPOLE INTERACTIONS; DIPOLE INTERACTION; INTERMOLECULAR REPULSIONS; METAL STATE; MOLECULE SURFACE; NITROGEN ATOM; ORGANIC CORROSION INHIBITORS; PENTAZOLE; TETRAZOLES;

ADSORPTION; ALUMINUM; ATOMS; CHEMICAL BONDS; CORROSION INHIBITORS; DENSITY FUNCTIONAL THEORY; ELECTRONEGATIVITY; ELECTRONIC STRUCTURE; MOLECULAR ELECTRONICS; MOLECULAR ORBITALS; NITROGEN; NITROGEN COMPOUNDS;

MOLECULES;

EID: 83455169060     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp207076w     Document Type: Article

References (53)

1. Antonijević, M. M.; Milić, S. M.; Petrović, M. B. Corros. Sci. 2009, 51, 1228-1237
2. Antonijevic, M. M.; Petrovic, M. B. Int. J. Electrochem. Sci. 2008, 3, 1-28
3. Kuznetsov, Y. I.; Kazansky, L. P. Russ. Chem. Rev. 2008, 77, 219-232
4. Jiang, Y.; Adams, J. B. Surf. Sci. 2003, 529, 428-442
5. Jiang, Y.; Adams, J. B.; Sun, D. J. Phys. Chem. B 2004, 108, 12851-12857
6. Blajiev, O.; Hubin, A. Electrochim. Acta 2004, 49, 2761-2770
7. Kokalj, A.; Peljhan, S. Langmuir 2010, 26, 14582-14593
8. Kokalj, A.; Peljhan, S.; Finšgar, M.; Milošev, I. J. Am. Chem. Soc. 2010, 132, 16657-16668
9. Gece, G. Corros. Sci. 2008, 50, 2981-2992
10. Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512-7516
11. Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533-3539
12. Sastri, V.; Perumareddi, J. Corrosion 1997, 53, 617-622
13. Lukovits, I.; Kalman, E.; Zucchi, F. Corrosion 2001, 57, 3-8
14. Martinez, S. Mater. Chem. Phys. 2003, 77, 97-102
15. Martinez, S.; Stagljar, I. J. Mol. Struct. (THEOCHEM) 2003, 640, 167-174
16. Lashkari, M.; Arshadi, M. R. Chem. Phys. 2004, 299, 131-137
17. Khaled, K. F. Appl. Surf. Sci. 2008, 255, 1811-1818
18. Finšgar, M.; Lesar, A.; Kokalj, A.; Milošev, I. Electrochim. Acta 2008, 53, 8287-8297
19. Lesar, A.; Milošev, I. Chem. Phys. Lett. 2009, 483, 198-203
20. Kokalj, A. Electrochim. Acta 2010, 56, 745-755
21. Kovačević, N.; Kokalj, A. Corros. Sci. 2011, 53, 909-921
22. Crawford, P.; Hu, P. J. Phys. Chem. B 2006, 110, 4157-4161
23. Crawford, P.; Hu, P. J. Phys. Chem. B 2006, 110, 24929-24935
24. Kokalj, A. Chem. Phys. 2011, in press.
25. Kokalj, A. Phys. Rev. B 2011, 84, 045418
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
27. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892-7895
28. Ultrasoft pseudopotentials (US PPs) for H, C, N, and Cu were taken from the Quantum Espresso PseudoPotential Download Page: http://www.quantum-espresso. org/pseudo.php (Files: H.pbe-rrkjus.UPF, C.pbe-rrkjus.UPF, N.pbe-rrkjus.UPF, and Cu.pbe-d-rrkjus.UPF. For Al, the norm-conserving pseudopotential was used, file: Al.pbe-rrkj.UPF).
29. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Corso, A. D.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M. J. Phys.: Condens. Matter 2009, 21, 395502
30. Peljhan, S.; Kokalj, A. J. Phys. Chem. C 2009, 113, 14363-14376
31. Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. Surf. Sci. 2002, 507-510, 62-68
32. Bengtsson, L. Phys. Rev. B 1999, 59, 12301-12304
33. Methfessel, M.; Paxton, A. T. Phys. Rev. B 1989, 40, 3616-3621
34. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 09, revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
36. Kokalj, A. Comput. Mater. Sci. 2003, 28, 155-168. Code available from: http://www.xcrysden.org/.
37. Maschhoff, B. L.; Cowin, J. P. J. Chem. Phys. 1994, 101, 8138-8151
38. Kokalj, A.; Kovacevic, N. Chem. Phys. Lett. 2011, 507, 181-184
39. Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L. Phys. Rev. Lett. 1982, 49, 1691-1694
40. Cohen, M. H.; Wasserman, A. J. Phys. Chem. A 2007, 111, 2229-2242
41. Ayers, P. W. J. Math. Chem. 2008, 43, 285-303
42. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
43. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J. Chem. Phys. 1978, 68, 3801-3807
44. Iczkowski, R. P.; Margrave, J. L. J. Am. Chem. Soc. 1961, 83, 3547-3551
45. Sanderson, R. T. Science 1951, 114, 670-672
46. Bondi, A. J. Phys. Chem. 1964, 68, 441-451
47. Peljhan, S.; Kokalj, A. Phys. Chem. Chem. Phys. 2011, 13, 20408-20417
48. Pearson, R. G. Inorg. Chem. 1984, 23, 4675-4679
49. Crabtree, R. H.; Eisenstein, O.; Sini, G.; Peris, E. J. Organomet. Chem. 1998, 567, 7-11
50. Yao, W.; Eisenstein, O.; Crabtree, R. H. Inorg. Chim. Acta 1997, 254, 105-111
51. Hammer, B.; Nørskov, J. K. Surf. Sci. 1995, 343, 211-220
52. Hammer, B.; Nørskov, J. K. Adv. Catal. 2000, 45, 71-129
53. Yang, W.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 6723-6726