The adsorption of nitromethane on the Au (111) surface

International Journal of Molecular Sciences

Volumn 2, Issue 5, 2001, Pages 211-220

  Gomes, J R B ^a   Illas, F ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Au(111); Chemisorption; Density functional theory; Molecular geometry; Nitromethane

Indexed keywords

GOLD; NITROMETHANE;

ADSORPTION; ANALYTIC METHOD; CALCULATION; CHEMICAL STRUCTURE; CONFERENCE PAPER; DATA ANALYSIS; DENSITY FUNCTIONAL THEORY; ENERGY; EXPERIMENT; EXTRACT; GAS; GEOMETRY; HYBRID; MODEL; MOLECULAR INTERACTION; STRUCTURE ANALYSIS; SURFACE PROPERTY;

EID: 1842655737     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i2050211     Document Type: Conference Paper

References (37)

1. Laine, R. M. Catal. Rev. Sci. Eng. 1983, 25, 459.
2. Gates, B. C.; Katzer, J. R.; Schuit, G. C. A. Chemistry of Catalytic Processes, McGraw-Hill: New York, 1979.
3. Sutton, G. P. Rocket Propulsion Elements, Wiley, New York, 1963.
4. Cromer, D. T.; Ryan, R. R.; Schiferl, D., J. Phys. Chem. 1985, 89, 3215.
5. Wodtke, A. M.; Hintsa, E. J.; Lee, Y. T. J. Chem. Phys. 1986, 84, 1044.
6. Engelke, R.; Earl, W. L.; Rohlfing, C. M. J. Chem. Phys. 1986, 84, 142.
7. Pressley, L. A.; Pylant, E. D.; White, J. M. Surf. Sci. 1996, 367, 1.
8. Russel Jr., J. N.; Gates, S. M.; Yates Jr., J. T. Surf. Sci. 1985, 163, 516.
9. Bowker, M.; Madix, R. J. Surf. Sci. 1980, 95, 190.
10. Gomes, J. R. B.; Gomes, J. A. N. F.; Illas, F. Surf. Sci. 1999, 443, 165.
11. Gomes, J. R. B.; Gomes, J. A. N. F. Surf. Sci. 2001, 471, 59.
12. Benziger, J. B. Appl. Surf. Sci. 1984, 17, 309.
13. Hwang, S. Y.; Kong, A. C. F.; Schmidt, L. D. J. Phys. Chem. 1989, 93, 8334.
14. Hwang, S. Y.; Kong, A. C. F.; Schmidt, L. D. Surf. Sci. 1989, 217, 179.
15. Saliba, N.; Wang, J.; Bansenauer, B. A.; Koel, B. E. Surf. Sci. 1997, 389, 147.
16. Wang, J.; Bansenauer, B. A.; Koel, B. E. Langmuir 1998, 14, 3255.
17. Peck, J. W.; Mahon, D. I.; Beck, D. E.; Koel, B. E. Surf. Sci. 1998, 410, 170.
18. Gomes, J. R. B.; Gomes, J. A. N. F. Surf. Sci. 1999, 432, 279.
19. Ricca, A.; Bauschlicher, C.W. J. Phys. Chem. 1994, 98, 12899.
20. Russo, T.V.; Martin, R.L.; Hay, P.J. J. Chem. Phys. 1995, 102, 8023.
21. Ricca, A.; Bauschlicher, C.W. Theor. Chim. Acta 1995, 92, 123.
22. Baerends, E.J.; Grisenko, O.V. J. Phys. Chem. A 1997, 101, 5383.
23. Siegbahn, P.E.M.; Crabtree, R.H. J. Am. Chem. Soc. 1997, 119, 3103.
24. Gomes, J. R. B.; Illas, F. Catal. Lett. 2001, 71, 31.
25. Illas, F.; Sousa, C.; Gomes, J. R. B.; Clotet, A.; Ricart, J. M. in Theoretical Aspects of Heterogeneous Catalysis, Nascimento, M., Ed.; Kluwer, 2001.
26. Becke, A. D. Phys. Rev. A 1998, 38, 3098.
27. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1980, 37, 785.
28. Colle, R.; Salvetti, O. Theor. Chim. Acta 1975, 37, 329.
29. Colle, R.; Salvetti, O. Theor. Chim. Acta 1979, 53, 55.
30. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
31. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, Revision A.7; Gaussian: Pittsburgh PA, 1998.
32. Cox, A. P.; Waring, S. J. Chem. Soc. Farad. Trans. II 1972, 68, 1060.
33. Allouche, A. J. Phys. Chem. 1996, 100, 1820.
34. Deak, J.C.; Iwaki, L. K.; Dlott, D. D. J. Phys. Chem. A 1999, 103, 971.
35. Woodruff, D. P.; McConville, C. F.; Kilcoyne, A. L. D.; Lindner, Th.; Somers, J.; Surman, M.; Paolucci, G.; Bradshaw, A. M. Surf. Sci., 1988, 201, 228.
36. Gomes, J. R. B.; Gomes, J. A. N. F. J. Mol. Struct. (Theochem), 2000, 503, 189.
37. Valcarcel, A.; Ricart, J. M.; Clotet, A.; Markovits, A.; Minot, C.; Illas, F. J. Chem. Phys., in press.